1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine

C42H72N2O2 — CID 142944857

IUPAC1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine
SMILESCCCCN(CCOc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc(C(C)(C)C)cc1CC(C)(C)C)CCC(C)(C)N
InChIInChI=1S/C42H72N2O2/c1-17-18-20-44(21-19-42(14,15)43)22-23-46-36-30(25-33(39(5,6)7)27-32(36)29-38(2,3)4)24-31-26-34(40(8,9)10)28-35(37(31)45-16)41(11,12)13/h25-28H,17-24,29,43H2,1-16H3
InChIKeyQJUDBGBFQRKAQD-UHFFFAOYSA-N
MW637.05 g/mol
LogP10.38
Rot. Bonds14

About 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine

1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine (PubChem CID 142944857) has the molecular formula C42H72N2O2 and a molecular weight of 637.05 g/mol. Its IUPAC name is 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine
PubChem CID142944857
Molecular FormulaC42H72N2O2
Molecular Weight637.05 g/mol
Exact Mass636.56
IUPAC Name1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine
SMILESCCCCN(CCOc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc(C(C)(C)C)cc1CC(C)(C)C)CCC(C)(C)N
InChIInChI=1S/C42H72N2O2/c1-17-18-20-44(21-19-42(14,15)43)22-23-46-36-30(25-33(39(5,6)7)27-32(36)29-38(2,3)4)24-31-26-34(40(8,9)10)28-35(37(31)45-16)41(11,12)13/h25-28H,17-24,29,43H2,1-16H3
InChIKeyQJUDBGBFQRKAQD-UHFFFAOYSA-N
XLogP10.38
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-tris[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-1,3,5-triazine
CID 132609953
1-(3-tert-butyl-5-ethyl-2-methoxyphenyl)-2-methylpropan-2-amine
CID 117413884
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene
CID 139649087
N,N-diethyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(diethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethanamine
CID 15791506
2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol
CID 67327177
2-butyl-4,6-ditert-butylaniline
CID 167227063
N'-butyl-N'-(3-methoxy-3-methylbutyl)ethane-1,2-diamine
CID 103034042
lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate
CID 139160043
2-[2-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]hexan-2-ylphosphanyl]-N,N-dimethylaniline
CID 89214527
25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101368304
alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
CID 173022939

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine (CID 142944857) is 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine is CCCCN(CCOc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc(C(C)(C)C)cc1CC(C)(C)C)CCC(C)(C)N.
What is the InChIKey of 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine?
The InChIKey is QJUDBGBFQRKAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O2/c1-17-18-20-44(21-19-42(14,15)43)22-23-46-36-30(25-33(39(5,6)7)27-32(36)29-38(2,3)4)24-31-26-34(40(8,9)10)28-35(37(31)45-16)41(11,12)13/h25-28H,17-24,29,43H2,1-16H3.
What are the key properties of 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine?
1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine has a molecular weight of 637.05 g/mol, XLogP of 10.38, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-N-[2-[4-tert-butyl-2-[(3,5-ditert-butyl-2-methoxyphenyl)methyl]-6-(2,2-dimethylpropyl)phenoxy]ethyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 142944857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).