N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride

C19H27Cl2NO — CID 17057126

IUPACN-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(-c2ccc(C)c(Cl)c2)o1.Cl
InChIInChI=1S/C19H26ClNO.ClH/c1-3-4-5-6-7-12-21-14-17-10-11-19(22-17)16-9-8-15(2)18(20)13-16;/h8-11,13,21H,3-7,12,14H2,1-2H3;1H
InChIKeyMIVPRDYSQHZGFW-UHFFFAOYSA-N
MW356.34 g/mol
LogP6.39
Rot. Bonds9

About N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride

N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride (PubChem CID 17057126) has the molecular formula C19H27Cl2NO and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride
PubChem CID17057126
Molecular FormulaC19H27Cl2NO
Molecular Weight356.34 g/mol
Exact Mass355.15
IUPAC NameN-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(-c2ccc(C)c(Cl)c2)o1.Cl
InChIInChI=1S/C19H26ClNO.ClH/c1-3-4-5-6-7-12-21-14-17-10-11-19(22-17)16-9-8-15(2)18(20)13-16;/h8-11,13,21H,3-7,12,14H2,1-2H3;1H
InChIKeyMIVPRDYSQHZGFW-UHFFFAOYSA-N
XLogP6.39
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 56.39
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-4-fluorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 4724568
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]pentan-1-amine
CID 4724475
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]heptan-1-amine
CID 4723512
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]octan-1-amine;hydrochloride
CID 17332919
N-[[5-(4-bromophenyl)furan-2-yl]methyl]pentan-1-amine
CID 4723764
2-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylamino]ethoxy]ethanol;hydrochloride
CID 17156649
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056191
3-(1H-benzimidazol-2-yl)-N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 66528950
N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333119
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 17057150
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17332122

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride (CID 17057126) is N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1ccc(-c2ccc(C)c(Cl)c2)o1.Cl.
What is the InChIKey of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride?
The InChIKey is MIVPRDYSQHZGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO.ClH/c1-3-4-5-6-7-12-21-14-17-10-11-19(22-17)16-9-8-15(2)18(20)13-16;/h8-11,13,21H,3-7,12,14H2,1-2H3;1H.
What are the key properties of N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride?
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride has a molecular weight of 356.34 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17057126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).