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

C18H29ClN2 — CID 114851900

IUPACN-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCCC(C)(C)CC1
InChIInChI=1S/C18H29ClN2/c1-4-10-20-14-15-13-16(19)6-7-17(15)21-11-5-8-18(2,3)9-12-21/h6-7,13,20H,4-5,8-12,14H2,1-3H3
InChIKeyJFWOIKPGEDVYKD-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.86
Rot. Bonds5

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

N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114851900) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114851900
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC NameN-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCCC(C)(C)CC1
InChIInChI=1S/C18H29ClN2/c1-4-10-20-14-15-13-16(19)6-7-17(15)21-11-5-8-18(2,3)9-12-21/h6-7,13,20H,4-5,8-12,14H2,1-3H3
InChIKeyJFWOIKPGEDVYKD-UHFFFAOYSA-N
XLogP4.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.86
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-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
1-[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]-N-methylmethanamine
CID 114851889
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
N-[[5-chloro-2-(4,4-diethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114851025
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851804
1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
CID 107084125
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114849159
3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114850672
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
N-[[3-chloro-4-(3,3-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149815
N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 114847307

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine (CID 114851900) is N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1N1CCCC(C)(C)CC1.
What is the InChIKey of N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is JFWOIKPGEDVYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-4-10-20-14-15-13-16(19)6-7-17(15)21-11-5-8-18(2,3)9-12-21/h6-7,13,20H,4-5,8-12,14H2,1-3H3.
What are the key properties of N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 308.90 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114851900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).