N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine

C16H36N2 — CID 146252280

IUPACN-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine
SMILESCCCCNCCCNCC(C)CC(C)CCC
InChIInChI=1S/C16H36N2/c1-5-7-10-17-11-8-12-18-14-16(4)13-15(3)9-6-2/h15-18H,5-14H2,1-4H3
InChIKeyHLJKIVUPJXBAAI-UHFFFAOYSA-N
MW256.48 g/mol
LogP3.82
Rot. Bonds13

About N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine

N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine (PubChem CID 146252280) has the molecular formula C16H36N2 and a molecular weight of 256.48 g/mol. Its IUPAC name is N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine
PubChem CID146252280
Molecular FormulaC16H36N2
Molecular Weight256.48 g/mol
Exact Mass256.29
IUPAC NameN-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine
SMILESCCCCNCCCNCC(C)CC(C)CCC
InChIInChI=1S/C16H36N2/c1-5-7-10-17-11-8-12-18-14-16(4)13-15(3)9-6-2/h15-18H,5-14H2,1-4H3
InChIKeyHLJKIVUPJXBAAI-UHFFFAOYSA-N
XLogP3.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibutyl-2-methylpropane-1,3-diamine
CID 22075510
N-(3-iodopropyl)-2-methylpentan-1-amine
CID 114503597
N'-[(2S)-2-methylpentyl]ethane-1,2-diamine
CID 122599067
N-butyl-2-methylpentane-1,5-diamine
CID 104681936
5-(butylamino)-2-methylpentan-1-ol
CID 106158336
3,5-dimethyl-N-octadecyloctadecan-1-amine;hydrochloride
CID 173330478
N-[2-(2-methylpentoxy)ethyl]butan-1-amine
CID 103285806
N,N'-dibutyl-2,5-dimethylheptane-1,7-diamine;N,N'-diethyl-5-methylnonane-1,9-diamine
CID 21331399
N-butyl-4-ethoxy-2-methylbutan-1-amine
CID 156824586
(4R,6S)-4,6-dimethyldodecane
CID 162976966
N-(2-methylpentyl)hexan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
CID 87883132
N-butyl-N'-(4-methylhexyl)ethane-1,2-diamine
CID 138527062

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine?
The IUPAC name of N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine (CID 146252280) is N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine.
What is the SMILES notation for N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine?
The canonical SMILES for N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine is CCCCNCCCNCC(C)CC(C)CCC.
What is the InChIKey of N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine?
The InChIKey is HLJKIVUPJXBAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2/c1-5-7-10-17-11-8-12-18-14-16(4)13-15(3)9-6-2/h15-18H,5-14H2,1-4H3.
What are the key properties of N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine?
N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine has a molecular weight of 256.48 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(2,4-dimethylheptyl)propane-1,3-diamine is sourced from PubChem (CID 146252280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).