3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine

C17H29ClN2 — CID 81012842

IUPAC3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
SMILESCC(C)CNCC(C)C(C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H29ClN2/c1-13(2)10-19-11-14(3)15(4)20(5)12-16-7-6-8-17(18)9-16/h6-9,13-15,19H,10-12H2,1-5H3
InChIKeyQCZODCKATHSQQX-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.04
Rot. Bonds8

About 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine

3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine (PubChem CID 81012842) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
PubChem CID81012842
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
SMILESCC(C)CNCC(C)C(C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H29ClN2/c1-13(2)10-19-11-14(3)15(4)20(5)12-16-7-6-8-17(18)9-16/h6-9,13-15,19H,10-12H2,1-5H3
InChIKeyQCZODCKATHSQQX-UHFFFAOYSA-N
XLogP4.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(3-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83054284
3-N-[(4-bromophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 81011392
1-N,3-N,2-trimethyl-3-N-[(3-methylphenyl)methyl]butane-1,3-diamine
CID 79414588
3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 81012189
2-[(3-chlorophenyl)methyl]-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83138262
2-[(3-chlorophenyl)methyl]-5-methyl-N-(2-methylpropyl)hexan-1-amine
CID 63522996
N-[(3-chlorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570853
3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 61413472
2-[(3-chlorophenyl)methyl]-3-methoxy-N-(2-methylpropyl)propan-1-amine
CID 103984352
N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 62554855
N-[2-(3-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 66436956
4-N-[(3-chlorophenyl)methyl]-4-N-methylpentane-1,4-diamine
CID 62431023

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The IUPAC name of 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine (CID 81012842) is 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The canonical SMILES for 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine is CC(C)CNCC(C)C(C)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The InChIKey is QCZODCKATHSQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-13(2)10-19-11-14(3)15(4)20(5)12-16-7-6-8-17(18)9-16/h6-9,13-15,19H,10-12H2,1-5H3.
What are the key properties of 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine has a molecular weight of 296.89 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine is sourced from PubChem (CID 81012842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).