1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine

C17H28ClN3 — CID 114851035

IUPAC1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2cc(Cl)ccc2CNC(C)(C)C)C1
InChIInChI=1S/C17H28ClN3/c1-17(2,3)19-11-13-6-7-14(18)10-16(13)21-9-8-15(12-21)20(4)5/h6-7,10,15,19H,8-9,11-12H2,1-5H3
InChIKeyBPKBCQHGZCLUQF-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.37
Rot. Bonds4

About 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine

1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 114851035) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID114851035
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC Name1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2cc(Cl)ccc2CNC(C)(C)C)C1
InChIInChI=1S/C17H28ClN3/c1-17(2,3)19-11-13-6-7-14(18)10-16(13)21-9-8-15(12-21)20(4)5/h6-7,10,15,19H,8-9,11-12H2,1-5H3
InChIKeyBPKBCQHGZCLUQF-UHFFFAOYSA-N
XLogP3.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164477
1-[5-chloro-2-(ethylaminomethyl)phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 114851050
1-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]-N,N-dimethylpiperidin-3-amine
CID 114852089
1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol
CID 106670521
N-[[4-chloro-2-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114848126
1-[5-chloro-2-(chloromethyl)phenyl]-N,N-dimethylpiperidin-3-amine
CID 114846746
N-[[5-chloro-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 103535772
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114850835
1-[4-chloro-2-(3,4-dimethylpiperidin-1-yl)phenyl]-N-methylmethanamine
CID 114853729
[1-[2-[(tert-butylamino)methyl]-4-chlorophenyl]piperidin-4-yl]methanol
CID 114847855
N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine
CID 114848548
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 114852910

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine (CID 114851035) is 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(c2cc(Cl)ccc2CNC(C)(C)C)C1.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is BPKBCQHGZCLUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-17(2,3)19-11-13-6-7-14(18)10-16(13)21-9-8-15(12-21)20(4)5/h6-7,10,15,19H,8-9,11-12H2,1-5H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 309.89 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 114851035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).