2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine

C16H26ClN3O — CID 63344190

IUPAC2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
SMILESCOc1ccc(Cl)cc1CN1CCN(C(C)(C)CN)CC1
InChIInChI=1S/C16H26ClN3O/c1-16(2,12-18)20-8-6-19(7-9-20)11-13-10-14(17)4-5-15(13)21-3/h4-5,10H,6-9,11-12,18H2,1-3H3
InChIKeyXJWSVQVQEMBCDQ-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.20
Rot. Bonds5

About 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine

2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine (PubChem CID 63344190) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
PubChem CID63344190
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
SMILESCOc1ccc(Cl)cc1CN1CCN(C(C)(C)CN)CC1
InChIInChI=1S/C16H26ClN3O/c1-16(2,12-18)20-8-6-19(7-9-20)11-13-10-14(17)4-5-15(13)21-3/h4-5,10H,6-9,11-12,18H2,1-3H3
InChIKeyXJWSVQVQEMBCDQ-UHFFFAOYSA-N
XLogP2.20
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43646650
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119843709
1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 63387973
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 55609464
5-chloro-4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 133490584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine (CID 63344190) is 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine is COc1ccc(Cl)cc1CN1CCN(C(C)(C)CN)CC1.
What is the InChIKey of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine?
The InChIKey is XJWSVQVQEMBCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-16(2,12-18)20-8-6-19(7-9-20)11-13-10-14(17)4-5-15(13)21-3/h4-5,10H,6-9,11-12,18H2,1-3H3.
What are the key properties of 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine?
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine has a molecular weight of 311.86 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 63344190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).