N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine

C18H27ClN2 — CID 81146013

IUPACN-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
SMILESCCC1(CC)CCN(c2ccc(CNC3CC3)cc2Cl)C1
InChIInChI=1S/C18H27ClN2/c1-3-18(4-2)9-10-21(13-18)17-8-5-14(11-16(17)19)12-20-15-6-7-15/h5,8,11,15,20H,3-4,6-7,9-10,12-13H2,1-2H3
InChIKeyMEBOFVWAIBUVIA-UHFFFAOYSA-N
MW306.88 g/mol
LogP4.61
Rot. Bonds6

About N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine

N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine (PubChem CID 81146013) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
PubChem CID81146013
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC NameN-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
SMILESCCC1(CC)CCN(c2ccc(CNC3CC3)cc2Cl)C1
InChIInChI=1S/C18H27ClN2/c1-3-18(4-2)9-10-21(13-18)17-8-5-14(11-16(17)19)12-20-15-6-7-15/h5,8,11,15,20H,3-4,6-7,9-10,12-13H2,1-2H3
InChIKeyMEBOFVWAIBUVIA-UHFFFAOYSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-4-methylpiperidin-4-ol
CID 81150118
N-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 81152518
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81143390
N-[[3-methyl-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]cyclopropanamine
CID 63634476
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62932457
N-[[6-(4,4-diethylpiperidin-1-yl)-3-pyridinyl]methyl]cyclopropanamine
CID 63160054
N-[[3-chloro-4-(3,3-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149815
N-[[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 81150635
1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol
CID 103356931
N-[(3-chloro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 106816236
[5-chloro-2-(3,3-diethylpyrrolidin-1-yl)phenyl]methanol
CID 114845752
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine (CID 81146013) is N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine is CCC1(CC)CCN(c2ccc(CNC3CC3)cc2Cl)C1.
What is the InChIKey of N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is MEBOFVWAIBUVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-3-18(4-2)9-10-21(13-18)17-8-5-14(11-16(17)19)12-20-15-6-7-15/h5,8,11,15,20H,3-4,6-7,9-10,12-13H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine?
N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 306.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3,3-diethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81146013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).