N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine

C16H27ClN2 — CID 62985951

IUPACN'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
SMILESCC(c1cccc(Cl)c1)N(C)CCCCCCCN
InChIInChI=1S/C16H27ClN2/c1-14(15-9-8-10-16(17)13-15)19(2)12-7-5-3-4-6-11-18/h8-10,13-14H,3-7,11-12,18H2,1-2H3
InChIKeyFYBDMUXPAHUEPA-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.24
Rot. Bonds9

About N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine

N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine (PubChem CID 62985951) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
PubChem CID62985951
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC NameN'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
SMILESCC(c1cccc(Cl)c1)N(C)CCCCCCCN
InChIInChI=1S/C16H27ClN2/c1-14(15-9-8-10-16(17)13-15)19(2)12-7-5-3-4-6-11-18/h8-10,13-14H,3-7,11-12,18H2,1-2H3
InChIKeyFYBDMUXPAHUEPA-UHFFFAOYSA-N
XLogP4.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.24
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

N'-[1-(3-chlorophenyl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 81080490
N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine
CID 112509797
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
CID 62980413
1-N-[1-(3-chlorophenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490356
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
CID 62979290
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
3-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 76979743
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
N'-[1-(3-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine;dihydrochloride
CID 170305796
N'-[(1R)-1-(3-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine;hydrochloride
CID 176718534
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine?
The IUPAC name of N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine (CID 62985951) is N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine.
What is the SMILES notation for N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine?
The canonical SMILES for N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine is CC(c1cccc(Cl)c1)N(C)CCCCCCCN.
What is the InChIKey of N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine?
The InChIKey is FYBDMUXPAHUEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-14(15-9-8-10-16(17)13-15)19(2)12-7-5-3-4-6-11-18/h8-10,13-14H,3-7,11-12,18H2,1-2H3.
What are the key properties of N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine?
N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine has a molecular weight of 282.86 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine is sourced from PubChem (CID 62985951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).