(4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C19H21N3O — CID 129402233

IUPAC(4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESc1cc(CN[C@H]2CCCc3occc32)cc(Cn2ccnc2)c1
InChIInChI=1S/C19H21N3O/c1-3-15(11-16(4-1)13-22-9-8-20-14-22)12-21-18-5-2-6-19-17(18)7-10-23-19/h1,3-4,7-11,14,18,21H,2,5-6,12-13H2/t18-/m0/s1
InChIKeyWEHHZJRAVVVQHM-SFHVURJKSA-N
MW307.40 g/mol
LogP3.69
Rot. Bonds5

About (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

(4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 129402233) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound Name(4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID129402233
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESc1cc(CN[C@H]2CCCc3occc32)cc(Cn2ccnc2)c1
InChIInChI=1S/C19H21N3O/c1-3-15(11-16(4-1)13-22-9-8-20-14-22)12-21-18-5-2-6-19-17(18)7-10-23-19/h1,3-4,7-11,14,18,21H,2,5-6,12-13H2/t18-/m0/s1
InChIKeyWEHHZJRAVVVQHM-SFHVURJKSA-N
XLogP3.69
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine with MolForge

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Related Compounds

3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]benzonitrile
CID 43208274
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466320
N-[(4-cyclopropylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 79969251
N-[(1-methylpyrrol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 66399566
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 99696414
N-(1,2-oxazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 106415750
N-[(4-bromophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208228
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208224
N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 103581556
N-[(4-phenylmethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113221605
N-[(6-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466014
N-[(4-methoxy-3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43435311

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 129402233) is (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is c1cc(CN[C@H]2CCCc3occc32)cc(Cn2ccnc2)c1.
What is the InChIKey of (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is WEHHZJRAVVVQHM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-15(11-16(4-1)13-22-9-8-20-14-22)12-21-18-5-2-6-19-17(18)7-10-23-19/h1,3-4,7-11,14,18,21H,2,5-6,12-13H2/t18-/m0/s1.
What are the key properties of (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
(4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 307.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 129402233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).