N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C17H23N — CID 106226695

IUPACN-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESC#CC(CCC)NC1CCCCc2ccccc21
InChIInChI=1S/C17H23N/c1-3-9-15(4-2)18-17-13-8-6-11-14-10-5-7-12-16(14)17/h2,5,7,10,12,15,17-18H,3,6,8-9,11,13H2,1H3
InChIKeyQRCCFXMTYRRXBY-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.85
Rot. Bonds4

About N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 106226695) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID106226695
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC NameN-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESC#CC(CCC)NC1CCCCc2ccccc21
InChIInChI=1S/C17H23N/c1-3-9-15(4-2)18-17-13-8-6-11-14-10-5-7-12-16(14)17/h2,5,7,10,12,15,17-18H,3,6,8-9,11,13H2,1H3
InChIKeyQRCCFXMTYRRXBY-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Launch Full Analysis

Related Compounds

N-hex-1-yn-3-yl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 106227284
N-hex-1-yn-3-yl-2,3-dihydro-1H-inden-2-amine
CID 106227277
N-(3-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43131355
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 65054889
8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106226306
(1S)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 158216876
(2R)-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butan-1-ol
CID 103922723
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanenitrile
CID 43652102
2-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propan-1-ol
CID 153344227
4,4-dimethyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pentan-1-ol
CID 106349083
6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 114160918
N-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulen-5-amine
CID 123748338

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 106226695) is N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is C#CC(CCC)NC1CCCCc2ccccc21.
What is the InChIKey of N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is QRCCFXMTYRRXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-3-9-15(4-2)18-17-13-8-6-11-14-10-5-7-12-16(14)17/h2,5,7,10,12,15,17-18H,3,6,8-9,11,13H2,1H3.
What are the key properties of N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 241.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 106226695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).