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

C14H18Cl2N2O — CID 63622744

IUPAC(3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(N)c(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O/c1-9-3-2-5-18(6-4-9)14(19)10-7-11(15)13(16)12(17)8-10/h7-9H,2-6,17H2,1H3
InChIKeyZKSUKWQCLOBWMG-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.84
Rot. Bonds1

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

(3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 63622744) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone
PubChem CID63622744
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name(3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(N)c(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O/c1-9-3-2-5-18(6-4-9)14(19)10-7-11(15)13(16)12(17)8-10/h7-9H,2-6,17H2,1H3
InChIKeyZKSUKWQCLOBWMG-UHFFFAOYSA-N
XLogP3.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.84
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-4,5-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 61094418
(5-chloro-6-hydrazinyl-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55247680
(3-amino-5-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092592
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-4,5-dichlorophenyl)methanone
CID 102725149
(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone
CID 63623305
N-[3-acetamido-5-[(4R)-4-methylazepane-1-carbonyl]phenyl]acetamide
CID 95040869
(3-amino-4,5-dichlorophenyl)-(2-ethylazepan-1-yl)methanone
CID 104688588
(3-amino-4,5-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093236
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092691
(4-amino-3,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 55160201
(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55209897

Frequently Asked Questions

What is the IUPAC name of (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone (CID 63622744) is (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2cc(N)c(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is ZKSUKWQCLOBWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-9-3-2-5-18(6-4-9)14(19)10-7-11(15)13(16)12(17)8-10/h7-9H,2-6,17H2,1H3.
What are the key properties of (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone?
(3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 301.22 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 63622744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).