4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol

C15H21ClN2O — CID 104973970

IUPAC4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(Cl)cc1CN(CC1CCCN1)C1CC1
InChIInChI=1S/C15H21ClN2O/c16-12-3-6-15(19)11(8-12)9-18(14-4-5-14)10-13-2-1-7-17-13/h3,6,8,13-14,17,19H,1-2,4-5,7,9-10H2
InChIKeyBTLXCQDSIMSOAA-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.76
Rot. Bonds5

About 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol

4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol (PubChem CID 104973970) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
PubChem CID104973970
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(Cl)cc1CN(CC1CCCN1)C1CC1
InChIInChI=1S/C15H21ClN2O/c16-12-3-6-15(19)11(8-12)9-18(14-4-5-14)10-13-2-1-7-17-13/h3,6,8,13-14,17,19H,1-2,4-5,7,9-10H2
InChIKeyBTLXCQDSIMSOAA-UHFFFAOYSA-N
XLogP2.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106631571
N-[(2,5-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 104973976
N-[(2-chloro-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599665
N-[(4-chloro-2-pyridinyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599857
N-[(2-chloro-4-methylphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106865751
N-[(2,6-dichlorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621780
N-[(5-fluoro-2-methylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599700
4-[[cyclopropyl(piperidin-2-ylmethyl)amino]methyl]-2,6-dimethylphenol
CID 106621618
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621823
N-[(2-bromo-5-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106631534
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599047
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106264936

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol (CID 104973970) is 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol is Oc1ccc(Cl)cc1CN(CC1CCCN1)C1CC1.
What is the InChIKey of 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is BTLXCQDSIMSOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c16-12-3-6-15(19)11(8-12)9-18(14-4-5-14)10-13-2-1-7-17-13/h3,6,8,13-14,17,19H,1-2,4-5,7,9-10H2.
What are the key properties of 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol?
4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 280.80 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 104973970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).