N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine

C16H25NO — CID 46193736

IUPACN-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine
SMILESCC1=CC[C@H](C(C)CCNCc2ccco2)CC1
InChIInChI=1S/C16H25NO/c1-13-5-7-15(8-6-13)14(2)9-10-17-12-16-4-3-11-18-16/h3-5,11,14-15,17H,6-10,12H2,1-2H3/t14?,15-/m0/s1
InChIKeyNZSSKHOCGBXKMF-LOACHALJSA-N
MW247.38 g/mol
LogP4.14
Rot. Bonds6

About N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine

N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine (PubChem CID 46193736) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine
PubChem CID46193736
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine
SMILESCC1=CC[C@H](C(C)CCNCc2ccco2)CC1
InChIInChI=1S/C16H25NO/c1-13-5-7-15(8-6-13)14(2)9-10-17-12-16-4-3-11-18-16/h3-5,11,14-15,17H,6-10,12H2,1-2H3/t14?,15-/m0/s1
InChIKeyNZSSKHOCGBXKMF-LOACHALJSA-N
XLogP4.14
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine with MolForge

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Related Compounds

(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine
CID 66594455
N'-(furan-2-ylmethyl)-2-methylbutane-1,4-diamine
CID 79001737
6-(furan-2-ylmethylamino)-4-methylhexanoic acid
CID 65290191
5-(furan-2-ylmethylamino)pentan-2-ol
CID 79200814
N-(furan-2-ylmethyl)-3-propan-2-yloxypropan-1-amine
CID 3155080
2-(3,5-dimethylpiperidin-1-yl)-N-(furan-2-ylmethyl)ethanamine
CID 60958081
5-(furan-2-ylmethylamino)-2-methylpentan-1-ol
CID 103859513
2-(cyclopropylmethoxy)-N-(furan-2-ylmethyl)propan-1-amine
CID 62597661
N,N'-bis(furan-2-ylmethyl)pentane-1,5-diamine
CID 170781680
N-(furan-2-ylmethyl)-2-(3-methylbutoxy)propan-1-amine
CID 62565600
N-(furan-2-ylmethyl)-1-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 1364525
2-(4-ethylpiperidin-1-yl)-N-(furan-2-ylmethyl)ethanamine
CID 62556363

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine?
The IUPAC name of N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine (CID 46193736) is N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine is CC1=CC[C@H](C(C)CCNCc2ccco2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine?
The InChIKey is NZSSKHOCGBXKMF-LOACHALJSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-5-7-15(8-6-13)14(2)9-10-17-12-16-4-3-11-18-16/h3-5,11,14-15,17H,6-10,12H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine?
N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine is sourced from PubChem (CID 46193736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).