N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine

C14H21ClN2O — CID 103698755

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCOc1ccc(CNCC2CCCN2C)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-17-7-3-4-12(17)10-16-9-11-5-6-14(18-2)13(15)8-11/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3
InChIKeySNRYLMGRYIOHQD-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.53
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine

N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (PubChem CID 103698755) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
PubChem CID103698755
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCOc1ccc(CNCC2CCCN2C)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-17-7-3-4-12(17)10-16-9-11-5-6-14(18-2)13(15)8-11/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3
InChIKeySNRYLMGRYIOHQD-UHFFFAOYSA-N
XLogP2.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103626307
3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83960396
N-[(2-methoxy-5-methylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 113227161
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 79032915
N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 115683653
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 60688002
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110859521
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
2-fluoro-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenol
CID 106023968

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (CID 103698755) is N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is COc1ccc(CNCC2CCCN2C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The InChIKey is SNRYLMGRYIOHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-17-7-3-4-12(17)10-16-9-11-5-6-14(18-2)13(15)8-11/h5-6,8,12,16H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine has a molecular weight of 268.79 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 103698755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).