N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride

C22H25Cl2NO2 — CID 17211375

IUPACN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1ccc(-c2ccc(CNC(C)CCc3ccccc3)o2)cc1Cl.Cl
InChIInChI=1S/C22H24ClNO2.ClH/c1-16(8-9-17-6-4-3-5-7-17)24-15-19-11-13-21(26-19)18-10-12-22(25-2)20(23)14-18;/h3-7,10-14,16,24H,8-9,15H2,1-2H3;1H
InChIKeyBMAVBVOMGJQPDH-UHFFFAOYSA-N
MW406.35 g/mol
LogP6.14
Rot. Bonds8

About N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211375) has the molecular formula C22H25Cl2NO2 and a molecular weight of 406.35 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211375
Molecular FormulaC22H25Cl2NO2
Molecular Weight406.35 g/mol
Exact Mass405.13
IUPAC NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1ccc(-c2ccc(CNC(C)CCc3ccccc3)o2)cc1Cl.Cl
InChIInChI=1S/C22H24ClNO2.ClH/c1-16(8-9-17-6-4-3-5-7-17)24-15-19-11-13-21(26-19)18-10-12-22(25-2)20(23)14-18;/h3-7,10-14,16,24H,8-9,15H2,1-2H3;1H
InChIKeyBMAVBVOMGJQPDH-UHFFFAOYSA-N
XLogP6.14
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211376
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]-2-phenylethanamine
CID 4725324
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-phenylbutan-1-amine
CID 17156412
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211422
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207432
2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-1-phenylethanol;hydrochloride
CID 17333046
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211415
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211441
1-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-N-methylmethanamine
CID 4724470
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
CID 163327985
2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]butan-1-ol
CID 4724459

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211375) is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride is COc1ccc(-c2ccc(CNC(C)CCc3ccccc3)o2)cc1Cl.Cl.
What is the InChIKey of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is BMAVBVOMGJQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO2.ClH/c1-16(8-9-17-6-4-3-5-7-17)24-15-19-11-13-21(26-19)18-10-12-22(25-2)20(23)14-18;/h3-7,10-14,16,24H,8-9,15H2,1-2H3;1H.
What are the key properties of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 406.35 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).