(2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine

C16H21NO — CID 40725603

IUPAC(2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine
SMILESCc1ccc(CN[C@@H](C)CCc2ccccc2)o1
InChIInChI=1S/C16H21NO/c1-13(8-10-15-6-4-3-5-7-15)17-12-16-11-9-14(2)18-16/h3-7,9,11,13,17H,8,10,12H2,1-2H3/t13-/m0/s1
InChIKeyZLWBDEVCXCQXJH-ZDUSSCGKSA-N
MW243.35 g/mol
LogP3.70
Rot. Bonds6

About (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine

(2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine (PubChem CID 40725603) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine
PubChem CID40725603
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine
SMILESCc1ccc(CN[C@@H](C)CCc2ccccc2)o1
InChIInChI=1S/C16H21NO/c1-13(8-10-15-6-4-3-5-7-15)17-12-16-11-9-14(2)18-16/h3-7,9,11,13,17H,8,10,12H2,1-2H3/t13-/m0/s1
InChIKeyZLWBDEVCXCQXJH-ZDUSSCGKSA-N
XLogP3.70
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(5-methylfuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 781905
N-(furan-2-ylmethyl)-4-phenylbutan-2-amine
CID 3156796
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211422
N-[(4,5-dibromofuran-2-yl)methyl]-4-phenylbutan-2-amine
CID 62084806
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211431
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211376
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211441
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211415
1-N,1-N-diethyl-4-N-[(5-methylfuran-2-yl)methyl]pentane-1,4-diamine
CID 4825725
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211375
N-[(4-bromophenyl)methyl]-4-phenylbutan-2-amine
CID 17211073
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine (CID 40725603) is (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine is Cc1ccc(CN[C@@H](C)CCc2ccccc2)o1.
What is the InChIKey of (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine?
The InChIKey is ZLWBDEVCXCQXJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO/c1-13(8-10-15-6-4-3-5-7-15)17-12-16-11-9-14(2)18-16/h3-7,9,11,13,17H,8,10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine?
(2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine has a molecular weight of 243.35 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 40725603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).