N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline

C21H27NO — CID 53376212

IUPACN-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline
SMILESC=C[C@H](Nc1ccccc1)[C@H](CC)CCOCc1ccccc1
InChIInChI=1S/C21H27NO/c1-3-19(15-16-23-17-18-11-7-5-8-12-18)21(4-2)22-20-13-9-6-10-14-20/h4-14,19,21-22H,2-3,15-17H2,1H3/t19-,21+/m1/s1
InChIKeyQGUDYNXBLQCBES-CTNGQTDRSA-N
MW309.45 g/mol
LogP5.29
Rot. Bonds10

About N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline

N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline (PubChem CID 53376212) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline.

Molecular Properties

Compound NameN-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline
PubChem CID53376212
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC NameN-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline
SMILESC=C[C@H](Nc1ccccc1)[C@H](CC)CCOCc1ccccc1
InChIInChI=1S/C21H27NO/c1-3-19(15-16-23-17-18-11-7-5-8-12-18)21(4-2)22-20-13-9-6-10-14-20/h4-14,19,21-22H,2-3,15-17H2,1H3/t19-,21+/m1/s1
InChIKeyQGUDYNXBLQCBES-CTNGQTDRSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-ethyl-N-(furan-2-ylmethyl)-6-phenylmethoxyhex-1-en-3-amine
CID 53376214
4-phenylmethoxy-N-prop-2-enylbutan-2-amine
CID 130948211
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
(3S,4R)-N-(furan-2-ylmethyl)-4-(phenylmethoxymethyl)hex-1-en-3-amine
CID 53376316
[(2S)-2-ethenylhexoxy]methylbenzene
CID 50898080
(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
4-(2-phenylmethoxyethyl)hex-5-enal
CID 139530154
2-anilino-3-ethylpentan-1-ol
CID 61317721
(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol
CID 11464055

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline?
The IUPAC name of N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline (CID 53376212) is N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline.
What is the SMILES notation for N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline?
The canonical SMILES for N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline is C=C[C@H](Nc1ccccc1)[C@H](CC)CCOCc1ccccc1.
What is the InChIKey of N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline?
The InChIKey is QGUDYNXBLQCBES-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H27NO/c1-3-19(15-16-23-17-18-11-7-5-8-12-18)21(4-2)22-20-13-9-6-10-14-20/h4-14,19,21-22H,2-3,15-17H2,1H3/t19-,21+/m1/s1.
What are the key properties of N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline?
N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline has a molecular weight of 309.45 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-ethyl-6-phenylmethoxyhex-1-en-3-yl]aniline is sourced from PubChem (CID 53376212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).