1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine

C14H22ClN3 — CID 81464661

IUPAC1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(Cc2cc(Cl)ccc2N)CC1N(C)C
InChIInChI=1S/C14H22ClN3/c1-10-7-18(9-14(10)17(2)3)8-11-6-12(15)4-5-13(11)16/h4-6,10,14H,7-9,16H2,1-3H3
InChIKeyRKTHNQPAONNEDD-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.30
Rot. Bonds3

About 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine

1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81464661) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81464661
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(Cc2cc(Cl)ccc2N)CC1N(C)C
InChIInChI=1S/C14H22ClN3/c1-10-7-18(9-14(10)17(2)3)8-11-6-12(15)4-5-13(11)16/h4-6,10,14H,7-9,16H2,1-3H3
InChIKeyRKTHNQPAONNEDD-UHFFFAOYSA-N
XLogP2.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(2-amino-4-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463915
4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79582573
4-chloro-2-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 79582306
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81450189
5-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79187911
2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol
CID 81459680
1-[2-(aminomethyl)-4-chlorophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81460139
2-amino-6-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 104824818
4-chloro-2-[(4,4-dimethylpiperidin-1-yl)methyl]aniline
CID 79582875
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81465341
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
CID 81465493
5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879469

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 81464661) is 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(Cc2cc(Cl)ccc2N)CC1N(C)C.
What is the InChIKey of 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is RKTHNQPAONNEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-10-7-18(9-14(10)17(2)3)8-11-6-12(15)4-5-13(11)16/h4-6,10,14H,7-9,16H2,1-3H3.
What are the key properties of 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 267.80 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81464661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).