(3S)-1-N-(3-methylbutyl)butane-1,3-diamine

C9H22N2 — CID 86664875

IUPAC(3S)-1-N-(3-methylbutyl)butane-1,3-diamine
SMILESCC(C)CCNCC[C@H](C)N
InChIInChI=1S/C9H22N2/c1-8(2)4-6-11-7-5-9(3)10/h8-9,11H,4-7,10H2,1-3H3/t9-/m0/s1
InChIKeyKAEWPABODPXTHS-VIFPVBQESA-N
MW158.29 g/mol
LogP1.36
Rot. Bonds6

About (3S)-1-N-(3-methylbutyl)butane-1,3-diamine

(3S)-1-N-(3-methylbutyl)butane-1,3-diamine (PubChem CID 86664875) has the molecular formula C9H22N2 and a molecular weight of 158.29 g/mol. Its IUPAC name is (3S)-1-N-(3-methylbutyl)butane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-N-(3-methylbutyl)butane-1,3-diamine
PubChem CID86664875
Molecular FormulaC9H22N2
Molecular Weight158.29 g/mol
Exact Mass158.18
IUPAC Name(3S)-1-N-(3-methylbutyl)butane-1,3-diamine
SMILESCC(C)CCNCC[C@H](C)N
InChIInChI=1S/C9H22N2/c1-8(2)4-6-11-7-5-9(3)10/h8-9,11H,4-7,10H2,1-3H3/t9-/m0/s1
InChIKeyKAEWPABODPXTHS-VIFPVBQESA-N
XLogP1.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.36
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

ethane;3-methyl-N-propylbutan-1-amine
CID 142041555
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
CID 115520181
1-N-(cyclopropylmethyl)butane-1,3-diamine
CID 61151017
N-(3-chloropropyl)-3-methylbutan-1-amine
CID 60668752
1-N-(2,2-dimethylbutyl)butane-1,3-diamine
CID 103462116
(5R)-hexane-2,5-diamine
CID 144618459
N-ethyl-N'-[3-[3-(3-methylbutylamino)propylamino]propyl]propane-1,3-diamine;tetrahydrobromide
CID 15951507
N-(3-methylbutyl)heptan-1-amine
CID 22348867
1-N-[2-[2-(dimethylamino)ethoxy]ethyl]butane-1,3-diamine
CID 91542846
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine
CID 88877316
2-(3-methylbutylamino)ethanesulfinate
CID 153179364

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(3-methylbutyl)butane-1,3-diamine?
The IUPAC name of (3S)-1-N-(3-methylbutyl)butane-1,3-diamine (CID 86664875) is (3S)-1-N-(3-methylbutyl)butane-1,3-diamine.
What is the SMILES notation for (3S)-1-N-(3-methylbutyl)butane-1,3-diamine?
The canonical SMILES for (3S)-1-N-(3-methylbutyl)butane-1,3-diamine is CC(C)CCNCC[C@H](C)N.
What is the InChIKey of (3S)-1-N-(3-methylbutyl)butane-1,3-diamine?
The InChIKey is KAEWPABODPXTHS-VIFPVBQESA-N. The full InChI is InChI=1S/C9H22N2/c1-8(2)4-6-11-7-5-9(3)10/h8-9,11H,4-7,10H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-1-N-(3-methylbutyl)butane-1,3-diamine?
(3S)-1-N-(3-methylbutyl)butane-1,3-diamine has a molecular weight of 158.29 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(3-methylbutyl)butane-1,3-diamine is sourced from PubChem (CID 86664875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).