docosane;4-N-ethylpentane-1,4-diamine

C29H64N2 — CID 174439569

IUPACdocosane;4-N-ethylpentane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCC.CCNC(C)CCCN
InChIInChI=1S/C22H46.C7H18N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-9-7(2)5-4-6-8/h3-22H2,1-2H3;7,9H,3-6,8H2,1-2H3
InChIKeyXAYFBSVBDYBBTA-UHFFFAOYSA-N
MW440.85 g/mol
LogP9.55
Rot. Bonds24

About docosane;4-N-ethylpentane-1,4-diamine

docosane;4-N-ethylpentane-1,4-diamine (PubChem CID 174439569) has the molecular formula C29H64N2 and a molecular weight of 440.85 g/mol. Its IUPAC name is docosane;4-N-ethylpentane-1,4-diamine.

Molecular Properties

Compound Namedocosane;4-N-ethylpentane-1,4-diamine
PubChem CID174439569
Molecular FormulaC29H64N2
Molecular Weight440.85 g/mol
Exact Mass440.51
IUPAC Namedocosane;4-N-ethylpentane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCC.CCNC(C)CCCN
InChIInChI=1S/C22H46.C7H18N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-9-7(2)5-4-6-8/h3-22H2,1-2H3;7,9H,3-6,8H2,1-2H3
InChIKeyXAYFBSVBDYBBTA-UHFFFAOYSA-N
XLogP9.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 59.55
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'-dodecan-2-ylpentane-1,5-diamine
CID 175187271
(Z)-N-ethylnonadec-10-en-2-amine
CID 90035830
N'-(3-aminopropyl)-N'-[3-(decan-2-ylamino)propyl]propane-1,3-diamine
CID 90853445
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-ylheptan-1-amine
CID 43572726
N-propylnonan-2-amine
CID 43129664
N-heptan-2-yldodecan-1-amine
CID 63491878
N-butylundecan-2-amine
CID 90035852
N-octan-2-ylundecan-1-amine
CID 150124606
4-heptylundecan-1-amine
CID 146490531
4-hexylundecan-1-amine
CID 167174040
hexadecan-1-amine;2-methylpropane;hydrochloride
CID 173319853

Frequently Asked Questions

What is the IUPAC name of docosane;4-N-ethylpentane-1,4-diamine?
The IUPAC name of docosane;4-N-ethylpentane-1,4-diamine (CID 174439569) is docosane;4-N-ethylpentane-1,4-diamine.
What is the SMILES notation for docosane;4-N-ethylpentane-1,4-diamine?
The canonical SMILES for docosane;4-N-ethylpentane-1,4-diamine is CCCCCCCCCCCCCCCCCCCCCC.CCNC(C)CCCN.
What is the InChIKey of docosane;4-N-ethylpentane-1,4-diamine?
The InChIKey is XAYFBSVBDYBBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46.C7H18N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-9-7(2)5-4-6-8/h3-22H2,1-2H3;7,9H,3-6,8H2,1-2H3.
What are the key properties of docosane;4-N-ethylpentane-1,4-diamine?
docosane;4-N-ethylpentane-1,4-diamine has a molecular weight of 440.85 g/mol, XLogP of 9.55, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosane;4-N-ethylpentane-1,4-diamine is sourced from PubChem (CID 174439569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).