1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine

C17H40N4 — CID 153341749

IUPAC1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine
SMILESCCC(C)NC(C)CCNCCCCNCCC(C)NC
InChIInChI=1S/C17H40N4/c1-6-15(2)21-17(4)10-14-20-12-8-7-11-19-13-9-16(3)18-5/h15-21H,6-14H2,1-5H3
InChIKeyKCFOQZPLKPMBNO-UHFFFAOYSA-N
MW300.53 g/mol
LogP2.11
Rot. Bonds15

About 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine

1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine (PubChem CID 153341749) has the molecular formula C17H40N4 and a molecular weight of 300.53 g/mol. Its IUPAC name is 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine
PubChem CID153341749
Molecular FormulaC17H40N4
Molecular Weight300.53 g/mol
Exact Mass300.33
IUPAC Name1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine
SMILESCCC(C)NC(C)CCNCCCCNCCC(C)NC
InChIInChI=1S/C17H40N4/c1-6-15(2)21-17(4)10-14-20-12-8-7-11-19-13-9-16(3)18-5/h15-21H,6-14H2,1-5H3
InChIKeyKCFOQZPLKPMBNO-UHFFFAOYSA-N
XLogP2.11
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.53
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-N-ethyl-5-N-methylhexane-1,5-diamine
CID 166714486
3-N-ethyl-1-N-[4-[3-(ethylamino)butylamino]butyl]butane-1,3-diamine;tetrahydrochloride
CID 10181201
3-N-ethyl-1-N-[4-[3-(ethylamino)butylamino]butyl]butane-1,3-diamine;vanadium
CID 161302132
3-N-methyl-1-N-(3-trimethoxysilylpropyl)butane-1,3-diamine
CID 172810414
(2S)-N-butan-2-ylheptan-2-amine
CID 163467139
N-butan-2-yl-4-chlorobutan-2-amine
CID 83187312
(3S)-3-(butan-2-ylamino)butan-1-ol
CID 131065371
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
N-[4-(methylamino)pentyl]formamide
CID 153396942
N-butan-2-ylbutan-2-amine;sulfuric acid
CID 138397269
N-(3-methylbutyl)heptan-1-amine
CID 22348867

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine (CID 153341749) is 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine is CCC(C)NC(C)CCNCCCCNCCC(C)NC.
What is the InChIKey of 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine?
The InChIKey is KCFOQZPLKPMBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H40N4/c1-6-15(2)21-17(4)10-14-20-12-8-7-11-19-13-9-16(3)18-5/h15-21H,6-14H2,1-5H3.
What are the key properties of 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine?
1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine has a molecular weight of 300.53 g/mol, XLogP of 2.11, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[3-(butan-2-ylamino)butylamino]butyl]-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 153341749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).