(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine

C9H16N2O — CID 66594455

IUPAC(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine
SMILESC[C@H](N)CCNCc1ccco1
InChIInChI=1S/C9H16N2O/c1-8(10)4-5-11-7-9-3-2-6-12-9/h2-3,6,8,11H,4-5,7,10H2,1H3/t8-/m0/s1
InChIKeyYYRVXJRHRCOASH-QMMMGPOBSA-N
MW168.24 g/mol
LogP1.11
Rot. Bonds5

About (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine

(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine (PubChem CID 66594455) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine.

Molecular Properties

Compound Name(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine
PubChem CID66594455
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine
SMILESC[C@H](N)CCNCc1ccco1
InChIInChI=1S/C9H16N2O/c1-8(10)4-5-11-7-9-3-2-6-12-9/h2-3,6,8,11H,4-5,7,10H2,1H3/t8-/m0/s1
InChIKeyYYRVXJRHRCOASH-QMMMGPOBSA-N
XLogP1.11
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(furan-2-ylmethyl)-2-methylbutane-1,4-diamine
CID 79001737
5-(furan-2-ylmethylamino)pentan-2-ol
CID 79200814
5-(furan-2-ylmethylamino)-2-methylpentan-1-ol
CID 103859513
6-(furan-2-ylmethylamino)-4-methylhexanoic acid
CID 65290191
N,N'-bis(furan-2-ylmethyl)pentane-1,5-diamine
CID 170781680
1-N-(furan-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 61150201
1-N-(furan-2-ylmethyl)-3-methylbutane-1,3-diamine
CID 64679315
N-(furan-2-ylmethyl)-3-propan-2-yloxypropan-1-amine
CID 3155080
1-N-(furan-2-ylmethyl)-3-methylpentane-1,2-diamine
CID 61150352
(3R)-N-(furan-2-ylmethyl)-3,4-diphenylbutan-1-amine
CID 40900150
2-butan-2-ylsulfonyl-N-(furan-2-ylmethyl)ethanamine
CID 106512680
N'-butan-2-yl-N-(furan-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62559417

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine?
The IUPAC name of (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine (CID 66594455) is (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine.
What is the SMILES notation for (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine?
The canonical SMILES for (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine is C[C@H](N)CCNCc1ccco1.
What is the InChIKey of (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine?
The InChIKey is YYRVXJRHRCOASH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(10)4-5-11-7-9-3-2-6-12-9/h2-3,6,8,11H,4-5,7,10H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine?
(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine has a molecular weight of 168.24 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine is sourced from PubChem (CID 66594455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).