4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine

C16H27ClN2 — CID 62984747

IUPAC4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine
SMILESCCNCCCC(C)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C16H27ClN2/c1-5-18-11-7-8-13(2)19(4)14(3)15-9-6-10-16(17)12-15/h6,9-10,12-14,18H,5,7-8,11H2,1-4H3
InChIKeyBCOIKDLAWKZORC-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.11
Rot. Bonds8

About 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine

4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine (PubChem CID 62984747) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine
PubChem CID62984747
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine
SMILESCCNCCCC(C)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C16H27ClN2/c1-5-18-11-7-8-13(2)19(4)14(3)15-9-6-10-16(17)12-15/h6,9-10,12-14,18H,5,7-8,11H2,1-4H3
InChIKeyBCOIKDLAWKZORC-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-[1-(3-chlorophenyl)ethyl]-1-N,4-N-dimethylpentane-1,4-diamine
CID 55142410
4-N-[1-(4-chlorophenyl)ethyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62985786
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83039474
N'-[1-(4-chlorophenyl)ethyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62983848
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 63492270
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
CID 63501756
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine
CID 63630291
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine?
The IUPAC name of 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine (CID 62984747) is 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine?
The canonical SMILES for 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine is CCNCCCC(C)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine?
The InChIKey is BCOIKDLAWKZORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-5-18-11-7-8-13(2)19(4)14(3)15-9-6-10-16(17)12-15/h6,9-10,12-14,18H,5,7-8,11H2,1-4H3.
What are the key properties of 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine?
4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine has a molecular weight of 282.86 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-chlorophenyl)ethyl]-1-N-ethyl-4-N-methylpentane-1,4-diamine is sourced from PubChem (CID 62984747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).