3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine

C18H31ClN2 — CID 81012189

IUPAC3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
SMILESCC(C)CNCC(C)C(C)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C18H31ClN2/c1-13(2)11-20-12-14(3)15(4)21(6)16(5)17-7-9-18(19)10-8-17/h7-10,13-16,20H,11-12H2,1-6H3
InChIKeyBOPINYIUCXBUKS-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.60
Rot. Bonds8

About 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine

3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine (PubChem CID 81012189) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
PubChem CID81012189
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
SMILESCC(C)CNCC(C)C(C)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C18H31ClN2/c1-13(2)11-20-12-14(3)15(4)21(6)16(5)17-7-9-18(19)10-8-17/h7-10,13-16,20H,11-12H2,1-6H3
InChIKeyBOPINYIUCXBUKS-UHFFFAOYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[1-(4-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 63492609
2-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62984553
N-[1-(4-chlorophenyl)ethyl]-N-methylpropan-2-amine
CID 101225058
2-(4-chlorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 66436507
2-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N,3-trimethylbutane-1,2-diamine
CID 62984913
3-N-[(3-chlorophenyl)methyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 81012842
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 63501755
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
CID 63501756
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83039474
3-N,2-dimethyl-3-N-(4-methylpentan-2-yl)-1-N-(2-methylpropyl)butane-1,3-diamine
CID 81019594
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 63492270
4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62985786

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The IUPAC name of 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine (CID 81012189) is 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine is CC(C)CNCC(C)C(C)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
The InChIKey is BOPINYIUCXBUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-13(2)11-20-12-14(3)15(4)21(6)16(5)17-7-9-18(19)10-8-17/h7-10,13-16,20H,11-12H2,1-6H3.
What are the key properties of 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine?
3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine has a molecular weight of 310.91 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-chlorophenyl)ethyl]-3-N,2-dimethyl-1-N-(2-methylpropyl)butane-1,3-diamine is sourced from PubChem (CID 81012189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).