N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C17H21NO — CID 115466604

IUPACN-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCc1ccc([C@H](C)NC2CCCc3occc32)cc1
InChIInChI=1S/C17H21NO/c1-12-6-8-14(9-7-12)13(2)18-16-4-3-5-17-15(16)10-11-19-17/h6-11,13,16,18H,3-5H2,1-2H3/t13-,16?/m0/s1
InChIKeySNLPBLMTCTZBCS-KNVGNIICSA-N
MW255.36 g/mol
LogP4.32
Rot. Bonds3

About N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 115466604) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID115466604
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC NameN-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCc1ccc([C@H](C)NC2CCCc3occc32)cc1
InChIInChI=1S/C17H21NO/c1-12-6-8-14(9-7-12)13(2)18-16-4-3-5-17-15(16)10-11-19-17/h6-11,13,16,18H,3-5H2,1-2H3/t13-,16?/m0/s1
InChIKeySNLPBLMTCTZBCS-KNVGNIICSA-N
XLogP4.32
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208303
N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466136
N-[1-(5-fluoro-3-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 103777362
N-[(1S)-1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466614
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43771911
N-[1-(3-methylthiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 63992432
N-(3,3-dimethylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104827925
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466625
N-[1-(1-methylcyclopropyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43173501
1-N,1-N,3-trimethyl-2-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)butane-1,2-diamine
CID 113315175
N-(1-ethoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 81297542
N-[1-(4-methylphenyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63449232

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 115466604) is N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is Cc1ccc([C@H](C)NC2CCCc3occc32)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is SNLPBLMTCTZBCS-KNVGNIICSA-N. The full InChI is InChI=1S/C17H21NO/c1-12-6-8-14(9-7-12)13(2)18-16-4-3-5-17-15(16)10-11-19-17/h6-11,13,16,18H,3-5H2,1-2H3/t13-,16?/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 255.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 115466604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).