2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol

C39H65NO3 — CID 67327177

IUPAC2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol
SMILESCCCCOc1c(C(C)(C)C)cc(C(O)(c2cc(C(C)(C)C)c(OCCCC)c(C(C)(C)C)c2)C(C)N)cc1C(C)(C)C
InChIInChI=1S/C39H65NO3/c1-16-18-20-42-33-29(35(4,5)6)22-27(23-30(33)36(7,8)9)39(41,26(3)40)28-24-31(37(10,11)12)34(43-21-19-17-2)32(25-28)38(13,14)15/h22-26,41H,16-21,40H2,1-15H3
InChIKeyAKFNIXIDMRJNOB-UHFFFAOYSA-N
MW595.95 g/mol
LogP9.82
Rot. Bonds11

About 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol

2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol (PubChem CID 67327177) has the molecular formula C39H65NO3 and a molecular weight of 595.95 g/mol. Its IUPAC name is 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol
PubChem CID67327177
Molecular FormulaC39H65NO3
Molecular Weight595.95 g/mol
Exact Mass595.50
IUPAC Name2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol
SMILESCCCCOc1c(C(C)(C)C)cc(C(O)(c2cc(C(C)(C)C)c(OCCCC)c(C(C)(C)C)c2)C(C)N)cc1C(C)(C)C
InChIInChI=1S/C39H65NO3/c1-16-18-20-42-33-29(35(4,5)6)22-27(23-30(33)36(7,8)9)39(41,26(3)40)28-24-31(37(10,11)12)34(43-21-19-17-2)32(25-28)38(13,14)15/h22-26,41H,16-21,40H2,1-15H3
InChIKeyAKFNIXIDMRJNOB-UHFFFAOYSA-N
XLogP9.82
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039
4-butoxy-2,5-ditert-butyl-3-methylphenol
CID 59123457
1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
CID 102036487
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
CID 23135771
25,26,27,28-tetrabutoxy-5,11,17,23-tetratert-butyl-2,8,14,20-tetramethylidenepentacyclo[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 132559227
1-(3,5-ditert-butyl-4-ethoxyphenyl)ethanol
CID 82265791
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
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
1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene
CID 83938676
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol?
The IUPAC name of 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol (CID 67327177) is 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol.
What is the SMILES notation for 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol?
The canonical SMILES for 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol is CCCCOc1c(C(C)(C)C)cc(C(O)(c2cc(C(C)(C)C)c(OCCCC)c(C(C)(C)C)c2)C(C)N)cc1C(C)(C)C.
What is the InChIKey of 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol?
The InChIKey is AKFNIXIDMRJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65NO3/c1-16-18-20-42-33-29(35(4,5)6)22-27(23-30(33)36(7,8)9)39(41,26(3)40)28-24-31(37(10,11)12)34(43-21-19-17-2)32(25-28)38(13,14)15/h22-26,41H,16-21,40H2,1-15H3.
What are the key properties of 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol?
2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol has a molecular weight of 595.95 g/mol, XLogP of 9.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol is sourced from PubChem (CID 67327177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).