N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C14H17NO — CID 115896851

IUPACN-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC#CCNC1CCCOc2ccccc21
InChIInChI=1S/C14H17NO/c1-2-3-10-15-13-8-6-11-16-14-9-5-4-7-12(13)14/h4-5,7,9,13,15H,6,8,10-11H2,1H3
InChIKeyNVLOSCNFZFOFQE-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.51
Rot. Bonds2

About N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 115896851) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID115896851
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC NameN-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC#CCNC1CCCOc2ccccc21
InChIInChI=1S/C14H17NO/c1-2-3-10-15-13-8-6-11-16-14-9-5-4-7-12(13)14/h4-5,7,9,13,15H,6,8,10-11H2,1H3
InChIKeyNVLOSCNFZFOFQE-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299
(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol
CID 103778563
(5R)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 95177923
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43190759
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
N'-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylethane-1,2-diamine
CID 62977569
(4S)-N-(3,3-dimethylbutyl)-3,4-dihydro-2H-chromen-4-amine
CID 94276035
N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine
CID 94823238
2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 15619698
(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669849
(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669851
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 115896851) is N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CC#CCNC1CCCOc2ccccc21.
What is the InChIKey of N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is NVLOSCNFZFOFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-3-10-15-13-8-6-11-16-14-9-5-4-7-12(13)14/h4-5,7,9,13,15H,6,8,10-11H2,1H3.
What are the key properties of N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 215.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 115896851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).