N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine

C13H18Cl2N2 — CID 5039009

IUPACN-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESClc1ccc(CNCCN2CCCC2)cc1Cl
InChIInChI=1S/C13H18Cl2N2/c14-12-4-3-11(9-13(12)15)10-16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,10H2
InChIKeyVVLFUMKYXMNTGR-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.18
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine

N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 5039009) has the molecular formula C13H18Cl2N2 and a molecular weight of 273.21 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID5039009
Molecular FormulaC13H18Cl2N2
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESClc1ccc(CNCCN2CCCC2)cc1Cl
InChIInChI=1S/C13H18Cl2N2/c14-12-4-3-11(9-13(12)15)10-16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,10H2
InChIKeyVVLFUMKYXMNTGR-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 113362652
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83235176
N-[(3,5-dichlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 61037688
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657714
N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60697863
N-(1H-indazol-6-ylmethyl)-2-piperidin-1-ylethanamine
CID 112688761
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294256

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine (CID 5039009) is N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine is Clc1ccc(CNCCN2CCCC2)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is VVLFUMKYXMNTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2/c14-12-4-3-11(9-13(12)15)10-16-5-8-17-6-1-2-7-17/h3-4,9,16H,1-2,5-8,10H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 273.21 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 5039009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).