(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone

C16H22Cl2N2O — CID 107185271

IUPAC(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cc(N)cc(Cl)c2Cl)CC1
InChIInChI=1S/C16H22Cl2N2O/c1-2-4-11-5-3-7-20(8-6-11)16(21)13-9-12(19)10-14(17)15(13)18/h9-11H,2-8,19H2,1H3
InChIKeyWUECKZAKMOJKGY-UHFFFAOYSA-N
MW329.27 g/mol
LogP4.62
Rot. Bonds3

About (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone

(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone (PubChem CID 107185271) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone
PubChem CID107185271
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cc(N)cc(Cl)c2Cl)CC1
InChIInChI=1S/C16H22Cl2N2O/c1-2-4-11-5-3-7-20(8-6-11)16(21)13-9-12(19)10-14(17)15(13)18/h9-11H,2-8,19H2,1H3
InChIKeyWUECKZAKMOJKGY-UHFFFAOYSA-N
XLogP4.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 115930560
(2-chloro-5-sulfanylphenyl)-(4-propylazepan-1-yl)methanone
CID 107030651
(3-amino-2,5-difluorophenyl)-(4-propylazepan-1-yl)methanone
CID 107121117
(5-amino-2,3-dichlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107185070
(3-bromo-5-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107952466
(5-amino-2,3-dichlorophenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 107185687
(2-hydroxy-5-methylphenyl)-(4-propylazepan-1-yl)methanone
CID 62079849
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
(5-amino-2,3-dichlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107185109
(2-amino-4,5-difluorophenyl)-(4-propylpiperidin-1-yl)methanone
CID 62199600
(5-amino-2,4-dimethylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 102705488
(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone
CID 49093115

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone?
The IUPAC name of (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone (CID 107185271) is (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2cc(N)cc(Cl)c2Cl)CC1.
What is the InChIKey of (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone?
The InChIKey is WUECKZAKMOJKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-2-4-11-5-3-7-20(8-6-11)16(21)13-9-12(19)10-14(17)15(13)18/h9-11H,2-8,19H2,1H3.
What are the key properties of (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone?
(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone has a molecular weight of 329.27 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone is sourced from PubChem (CID 107185271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).