1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine

C17H30N2 — CID 65296088

IUPAC1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine
SMILESCCN(CC(C)CCCC(C)N)c1ccc(C)cc1
InChIInChI=1S/C17H30N2/c1-5-19(17-11-9-14(2)10-12-17)13-15(3)7-6-8-16(4)18/h9-12,15-16H,5-8,13,18H2,1-4H3
InChIKeyBFFHXQBQSYTKEC-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.97
Rot. Bonds8

About 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine

1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine (PubChem CID 65296088) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine
PubChem CID65296088
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine
SMILESCCN(CC(C)CCCC(C)N)c1ccc(C)cc1
InChIInChI=1S/C17H30N2/c1-5-19(17-11-9-14(2)10-12-17)13-15(3)7-6-8-16(4)18/h9-12,15-16H,5-8,13,18H2,1-4H3
InChIKeyBFFHXQBQSYTKEC-UHFFFAOYSA-N
XLogP3.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-N'-ethyl-2-methyl-N'-(4-methylphenyl)propane-1,3-diamine
CID 62437274
4-[(1R)-1-aminoethyl]-N-ethyl-N-(2-methylbutyl)aniline
CID 79477951
N-cyclopropyl-N'-ethyl-2-methyl-N'-(4-methylphenyl)propane-1,3-diamine
CID 62437096
1-N-ethyl-2,2-dimethyl-1-N-(4-methylphenyl)butane-1,3-diamine
CID 66453210
1-(2,5-dimethylphenyl)-N'-ethyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 63470194
1-N,2-dimethyl-1-N-(2-methylbutyl)heptane-1,6-diamine
CID 65296431
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038
4-methyl-N,N-bis(3-methylbutyl)aniline
CID 138414456
(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
CID 28772456
1-N-ethyl-3-methoxy-2-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
CID 107505630
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
N-[3-(4-aminophenyl)butyl]-N-ethyl-4-methylaniline
CID 104501623

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine?
The IUPAC name of 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine (CID 65296088) is 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine.
What is the SMILES notation for 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine?
The canonical SMILES for 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine is CCN(CC(C)CCCC(C)N)c1ccc(C)cc1.
What is the InChIKey of 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine?
The InChIKey is BFFHXQBQSYTKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-5-19(17-11-9-14(2)10-12-17)13-15(3)7-6-8-16(4)18/h9-12,15-16H,5-8,13,18H2,1-4H3.
What are the key properties of 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine?
1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine has a molecular weight of 262.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine is sourced from PubChem (CID 65296088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).