(3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine

C19H23NOS — CID 89078713

IUPAC(3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine
SMILESC=C/C=C(\SC)[C@H](CCNC)Oc1cccc2ccccc12
InChIInChI=1S/C19H23NOS/c1-4-8-19(22-3)18(13-14-20-2)21-17-12-7-10-15-9-5-6-11-16(15)17/h4-12,18,20H,1,13-14H2,2-3H3/b19-8-/t18-/m0/s1
InChIKeyJYPXPHYGWKFTRK-XJBHOSEGSA-N
MW313.47 g/mol
LogP4.63
Rot. Bonds8

About (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine

(3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine (PubChem CID 89078713) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine
PubChem CID89078713
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name(3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine
SMILESC=C/C=C(\SC)[C@H](CCNC)Oc1cccc2ccccc12
InChIInChI=1S/C19H23NOS/c1-4-8-19(22-3)18(13-14-20-2)21-17-12-7-10-15-9-5-6-11-16(15)17/h4-12,18,20H,1,13-14H2,2-3H3/b19-8-/t18-/m0/s1
InChIKeyJYPXPHYGWKFTRK-XJBHOSEGSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methylamino(naphthalen-1-yloxy)methanol
CID 173197602
(2R)-N-methyl-2-naphthalen-1-yloxybutanamide
CID 30388203
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
N-methyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine
CID 54073821
3-methyl-N-(2-naphthalen-1-yloxypropyl)butan-1-amine
CID 63506249
2-naphthalen-1-yloxypropan-1-ol
CID 13259427
(2R)-N-(2-methylsulfanylphenyl)-2-naphthalen-1-yloxybutanamide
CID 94019853
(2S)-N-ethyl-2-naphthalen-1-yloxybutanamide
CID 92675039
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
N-methyl-N-[(4E)-3-naphthalen-1-yloxyhepta-4,6-dienyl]sulfanylmethanamine
CID 143759514

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine?
The IUPAC name of (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine (CID 89078713) is (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine.
What is the SMILES notation for (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine?
The canonical SMILES for (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine is C=C/C=C(\SC)[C@H](CCNC)Oc1cccc2ccccc12.
What is the InChIKey of (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine?
The InChIKey is JYPXPHYGWKFTRK-XJBHOSEGSA-N. The full InChI is InChI=1S/C19H23NOS/c1-4-8-19(22-3)18(13-14-20-2)21-17-12-7-10-15-9-5-6-11-16(15)17/h4-12,18,20H,1,13-14H2,2-3H3/b19-8-/t18-/m0/s1.
What are the key properties of (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine?
(3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine has a molecular weight of 313.47 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-N-methyl-4-methylsulfanyl-3-naphthalen-1-yloxyhepta-4,6-dien-1-amine is sourced from PubChem (CID 89078713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).