(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone

C17H26N2O2 — CID 104782972

IUPAC(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCC(C(C)C)CC2)ccc1N
InChIInChI=1S/C17H26N2O2/c1-12(2)13-5-4-9-19(10-8-13)17(20)14-6-7-15(18)16(11-14)21-3/h6-7,11-13H,4-5,8-10,18H2,1-3H3
InChIKeyRBXRTJOLQVYEKI-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.18
Rot. Bonds3

About (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone

(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone (PubChem CID 104782972) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone
PubChem CID104782972
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCCC(C(C)C)CC2)ccc1N
InChIInChI=1S/C17H26N2O2/c1-12(2)13-5-4-9-19(10-8-13)17(20)14-6-7-15(18)16(11-14)21-3/h6-7,11-13H,4-5,8-10,18H2,1-3H3
InChIKeyRBXRTJOLQVYEKI-UHFFFAOYSA-N
XLogP3.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 90103540
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787850
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(4-amino-3-methoxyphenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 104782959
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210005
(4-amino-3-methoxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 104782396
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
(4-fluoro-3-sulfanylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 107030669
(4-amino-3-methoxyphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796729
[4-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63597078
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The IUPAC name of (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone (CID 104782972) is (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone.
What is the SMILES notation for (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The canonical SMILES for (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone is COc1cc(C(=O)N2CCCC(C(C)C)CC2)ccc1N.
What is the InChIKey of (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone?
The InChIKey is RBXRTJOLQVYEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)13-5-4-9-19(10-8-13)17(20)14-6-7-15(18)16(11-14)21-3/h6-7,11-13H,4-5,8-10,18H2,1-3H3.
What are the key properties of (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone?
(4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone has a molecular weight of 290.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methoxyphenyl)-(4-propan-2-ylazepan-1-yl)methanone is sourced from PubChem (CID 104782972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).