N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine

C21H27ClFNO — CID 4716941

IUPACN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C21H27ClFNO/c1-2-3-4-5-6-13-24-15-18-14-19(22)9-12-21(18)25-16-17-7-10-20(23)11-8-17/h7-12,14,24H,2-6,13,15-16H2,1H3
InChIKeyCMJWKDDJFSCYOU-UHFFFAOYSA-N
MW363.90 g/mol
LogP6.12
Rot. Bonds11

About N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine (PubChem CID 4716941) has the molecular formula C21H27ClFNO and a molecular weight of 363.90 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine
PubChem CID4716941
Molecular FormulaC21H27ClFNO
Molecular Weight363.90 g/mol
Exact Mass363.18
IUPAC NameN-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C21H27ClFNO/c1-2-3-4-5-6-13-24-15-18-14-19(22)9-12-21(18)25-16-17-7-10-20(23)11-8-17/h7-12,14,24H,2-6,13,15-16H2,1H3
InChIKeyCMJWKDDJFSCYOU-UHFFFAOYSA-N
XLogP6.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.90
LogP ≤ 56.12
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-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17291134
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290821
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720979
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716351
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 4722043
N-[[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695985
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291027
N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 17214610
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155459

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine (CID 4716941) is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine is CCCCCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine?
The InChIKey is CMJWKDDJFSCYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFNO/c1-2-3-4-5-6-13-24-15-18-14-19(22)9-12-21(18)25-16-17-7-10-20(23)11-8-17/h7-12,14,24H,2-6,13,15-16H2,1H3.
What are the key properties of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine?
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine has a molecular weight of 363.90 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]heptan-1-amine is sourced from PubChem (CID 4716941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).