N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride

C17H23Cl2NO — CID 17210608

IUPACN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCc1c(Cl)cccc1-c1ccc(CNCCC(C)C)o1.Cl
InChIInChI=1S/C17H22ClNO.ClH/c1-12(2)9-10-19-11-14-7-8-17(20-14)15-5-4-6-16(18)13(15)3;/h4-8,12,19H,9-11H2,1-3H3;1H
InChIKeyGKYPSUIMWJLCQU-UHFFFAOYSA-N
MW328.28 g/mol
LogP5.47
Rot. Bonds6

About N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride

N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 17210608) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID17210608
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC NameN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCc1c(Cl)cccc1-c1ccc(CNCCC(C)C)o1.Cl
InChIInChI=1S/C17H22ClNO.ClH/c1-12(2)9-10-19-11-14-7-8-17(20-14)15-5-4-6-16(18)13(15)3;/h4-8,12,19H,9-11H2,1-3H3;1H
InChIKeyGKYPSUIMWJLCQU-UHFFFAOYSA-N
XLogP5.47
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.28
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 4725309
N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
CID 4724375
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-(2-chlorophenyl)methanamine
CID 4724269
2-[3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]propylamino]ethanol
CID 17214305
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209848
(1S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylethanol
CID 8636993
2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]butan-1-ol
CID 4724276
1-[5-(3-chloro-2-methylphenyl)furan-2-yl]-N-methylpropan-2-amine
CID 63085456
(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8636962
(1S,2R)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8636969
3-[5-(3-chloro-2-methylphenyl)furan-2-yl]butan-1-amine
CID 82542459
3-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17210670

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride (CID 17210608) is N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride is Cc1c(Cl)cccc1-c1ccc(CNCCC(C)C)o1.Cl.
What is the InChIKey of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is GKYPSUIMWJLCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO.ClH/c1-12(2)9-10-19-11-14-7-8-17(20-14)15-5-4-6-16(18)13(15)3;/h4-8,12,19H,9-11H2,1-3H3;1H.
What are the key properties of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride?
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 328.28 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17210608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).