N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine

C17H22ClN3 — CID 114854911

IUPACN-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-n1cnc2c1CCCC2
InChIInChI=1S/C17H22ClN3/c1-2-9-19-11-13-10-14(18)7-8-16(13)21-12-20-15-5-3-4-6-17(15)21/h7-8,10,12,19H,2-6,9,11H2,1H3
InChIKeyBDNDATHFIZXVCQ-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.90
Rot. Bonds5

About N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114854911) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114854911
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC NameN-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-n1cnc2c1CCCC2
InChIInChI=1S/C17H22ClN3/c1-2-9-19-11-13-10-14(18)7-8-16(13)21-12-20-15-5-3-4-6-17(15)21/h7-8,10,12,19H,2-6,9,11H2,1H3
InChIKeyBDNDATHFIZXVCQ-UHFFFAOYSA-N
XLogP3.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine
CID 114854519
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900
1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole
CID 105405946
N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853753
3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114850672
[1-[4-chloro-2-(propylaminomethyl)phenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102782620
N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 103131639
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851804

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine (CID 114854911) is N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1-n1cnc2c1CCCC2.
What is the InChIKey of N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is BDNDATHFIZXVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-2-9-19-11-13-10-14(18)7-8-16(13)21-12-20-15-5-3-4-6-17(15)21/h7-8,10,12,19H,2-6,9,11H2,1H3.
What are the key properties of N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 303.84 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114854911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).