N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine

C18H33N3 — CID 107444667

IUPACN'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCN(CC)Cc1ccccc1CNCCNC(C)(C)C
InChIInChI=1S/C18H33N3/c1-6-21(7-2)15-17-11-9-8-10-16(17)14-19-12-13-20-18(3,4)5/h8-11,19-20H,6-7,12-15H2,1-5H3
InChIKeyUGEUDLBXZGUDKJ-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.01
Rot. Bonds9

About N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine

N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 107444667) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID107444667
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC NameN'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCN(CC)Cc1ccccc1CNCCNC(C)(C)C
InChIInChI=1S/C18H33N3/c1-6-21(7-2)15-17-11-9-8-10-16(17)14-19-12-13-20-18(3,4)5/h8-11,19-20H,6-7,12-15H2,1-5H3
InChIKeyUGEUDLBXZGUDKJ-UHFFFAOYSA-N
XLogP3.01
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N-[(2-ethylphenyl)methyl]ethane-1,2-diamine
CID 113405413
N'-tert-butyl-N-[2-(diethylaminomethyl)phenyl]ethane-1,2-diamine
CID 107445154
N-[[2-(diethylaminomethyl)phenyl]methyl]-2,2-dimethylpropan-1-amine
CID 61324923
N-[[2-[(dipropylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62425451
N-[[2-(diethylaminomethyl)phenyl]methyl]prop-2-yn-1-amine
CID 60697087
N-ethyl-N-[[2-(ethylaminomethyl)phenyl]methyl]propan-1-amine
CID 62422900
2-methyl-N-(2-methylpropyl)-N-[[2-(propylaminomethyl)phenyl]methyl]propan-1-amine
CID 63491895
N-ethyl-N-[[2-(ethylaminomethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 62421624
N-ethyl-N-[[2-[[(5-iodofuran-2-yl)methylamino]methyl]phenyl]methyl]ethanamine
CID 43768406
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119836094
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-2-phenylpropanamide
CID 134022161
N-[[2-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-ethylethanamine
CID 28879716

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine (CID 107444667) is N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine is CCN(CC)Cc1ccccc1CNCCNC(C)(C)C.
What is the InChIKey of N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is UGEUDLBXZGUDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3/c1-6-21(7-2)15-17-11-9-8-10-16(17)14-19-12-13-20-18(3,4)5/h8-11,19-20H,6-7,12-15H2,1-5H3.
What are the key properties of N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine?
N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 291.48 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[[2-(diethylaminomethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 107444667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).