N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine

C16H26N2O — CID 82246436

IUPACN'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine
SMILESCC(C)c1ccc2c(c1)C(NCCCN)CCCO2
InChIInChI=1S/C16H26N2O/c1-12(2)13-6-7-16-14(11-13)15(5-3-10-19-16)18-9-4-8-17/h6-7,11-12,15,18H,3-5,8-10,17H2,1-2H3
InChIKeyMLZYJSFBFBKDCG-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.96
Rot. Bonds5

About N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine

N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine (PubChem CID 82246436) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine
PubChem CID82246436
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine
SMILESCC(C)c1ccc2c(c1)C(NCCCN)CCCO2
InChIInChI=1S/C16H26N2O/c1-12(2)13-6-7-16-14(11-13)15(5-3-10-19-16)18-9-4-8-17/h6-7,11-12,15,18H,3-5,8-10,17H2,1-2H3
InChIKeyMLZYJSFBFBKDCG-UHFFFAOYSA-N
XLogP2.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 82461492
1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82243150
N,7-dipropyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62549764
N-ethyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 43512441
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N',N'-dimethylethane-1,2-diamine
CID 126780788
6-methoxy-N-(4-methylpentyl)-3,4-dihydro-2H-chromen-4-amine
CID 54914211
7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 113322711
(4R,5S)-4-amino-7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 94985824
2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 82083096
8-fluoro-7-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 107170018
7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 75382563

Frequently Asked Questions

What is the IUPAC name of N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine?
The IUPAC name of N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine (CID 82246436) is N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine?
The canonical SMILES for N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine is CC(C)c1ccc2c(c1)C(NCCCN)CCCO2.
What is the InChIKey of N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine?
The InChIKey is MLZYJSFBFBKDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-12(2)13-6-7-16-14(11-13)15(5-3-10-19-16)18-9-4-8-17/h6-7,11-12,15,18H,3-5,8-10,17H2,1-2H3.
What are the key properties of N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine?
N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine has a molecular weight of 262.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propane-1,3-diamine is sourced from PubChem (CID 82246436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).