3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde

C22H32N4O2 — CID 143655600

IUPAC3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde
SMILESCC(N)CCc1cccc(N)c1.CNc1cccc2c1N(C=O)CCCC2O
InChIInChI=1S/C12H16N2O2.C10H16N2/c1-13-10-5-2-4-9-11(16)6-3-7-14(8-15)12(9)10;1-8(11)5-6-9-3-2-4-10(12)7-9/h2,4-5,8,11,13,16H,3,6-7H2,1H3;2-4,7-8H,5-6,11-12H2,1H3
InChIKeyJKYYNHIYRLWPBK-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.07
Rot. Bonds5

About 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde

3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde (PubChem CID 143655600) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde.

Molecular Properties

Compound Name3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde
PubChem CID143655600
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde
SMILESCC(N)CCc1cccc(N)c1.CNc1cccc2c1N(C=O)CCCC2O
InChIInChI=1S/C12H16N2O2.C10H16N2/c1-13-10-5-2-4-9-11(16)6-3-7-14(8-15)12(9)10;1-8(11)5-6-9-3-2-4-10(12)7-9/h2,4-5,8,11,13,16H,3,6-7H2,1H3;2-4,7-8H,5-6,11-12H2,1H3
InChIKeyJKYYNHIYRLWPBK-UHFFFAOYSA-N
XLogP3.07
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxy-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-9-yl)formamide
CID 143660640
4-(3-cyclopropyloxyphenyl)butan-2-amine
CID 114522923
2-(3-aminophenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 62499989
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119631263
methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
CID 115533094
methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 80704732
3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103495477
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507
3-(3-aminophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 112623821
3-(3-aminophenyl)-N-piperidin-1-ylpropanamide
CID 83012793
1-(3-aminopiperidin-1-yl)-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119377577
2-[(3S)-1-[2-(3-aminophenyl)acetyl]piperidin-3-yl]acetic acid
CID 124512791

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde?
The IUPAC name of 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde (CID 143655600) is 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde.
What is the SMILES notation for 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde?
The canonical SMILES for 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde is CC(N)CCc1cccc(N)c1.CNc1cccc2c1N(C=O)CCCC2O.
What is the InChIKey of 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde?
The InChIKey is JKYYNHIYRLWPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C10H16N2/c1-13-10-5-2-4-9-11(16)6-3-7-14(8-15)12(9)10;1-8(11)5-6-9-3-2-4-10(12)7-9/h2,4-5,8,11,13,16H,3,6-7H2,1H3;2-4,7-8H,5-6,11-12H2,1H3.
What are the key properties of 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde?
3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde has a molecular weight of 384.52 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutyl)aniline;5-hydroxy-9-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbaldehyde is sourced from PubChem (CID 143655600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).