N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine

C19H32ClN3O2 — CID 119126653

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCOc1ccc(CNCC(C(C)C)N2CCN(C)CC2)c(Cl)c1OC
InChIInChI=1S/C19H32ClN3O2/c1-14(2)16(23-10-8-22(3)9-11-23)13-21-12-15-6-7-17(24-4)19(25-5)18(15)20/h6-7,14,16,21H,8-13H2,1-5H3
InChIKeyKFHGMUDEFWSCPL-UHFFFAOYSA-N
MW369.94 g/mol
LogP2.72
Rot. Bonds8

About N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine (PubChem CID 119126653) has the molecular formula C19H32ClN3O2 and a molecular weight of 369.94 g/mol. Its IUPAC name is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
PubChem CID119126653
Molecular FormulaC19H32ClN3O2
Molecular Weight369.94 g/mol
Exact Mass369.22
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCOc1ccc(CNCC(C(C)C)N2CCN(C)CC2)c(Cl)c1OC
InChIInChI=1S/C19H32ClN3O2/c1-14(2)16(23-10-8-22(3)9-11-23)13-21-12-15-6-7-17(24-4)19(25-5)18(15)20/h6-7,14,16,21H,8-13H2,1-5H3
InChIKeyKFHGMUDEFWSCPL-UHFFFAOYSA-N
XLogP2.72
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 60958068
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-2-piperidin-1-ylethanamine
CID 119125224
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
N-[(2,3-dichlorophenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43111449
3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115652029
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403190
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
3,6-dichloro-2-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzamide
CID 110403154
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
CID 82710373

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine (CID 119126653) is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine is COc1ccc(CNCC(C(C)C)N2CCN(C)CC2)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The InChIKey is KFHGMUDEFWSCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN3O2/c1-14(2)16(23-10-8-22(3)9-11-23)13-21-12-15-6-7-17(24-4)19(25-5)18(15)20/h6-7,14,16,21H,8-13H2,1-5H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine has a molecular weight of 369.94 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine is sourced from PubChem (CID 119126653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).