(Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine

C13H27NO — CID 10910879

IUPAC(Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine
SMILESC/C=C\C[C@H](N[C@@H](C)COC)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-7-8-9-12(13(3,4)5)14-11(2)10-15-6/h7-8,11-12,14H,9-10H2,1-6H3/b8-7-/t11-,12-/m0/s1
InChIKeyIKIZKZWJWVQBGS-XPOJSHTGSA-N
MW213.36 g/mol
LogP2.99
Rot. Bonds6

About (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine

(Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine (PubChem CID 10910879) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine.

Molecular Properties

Compound Name(Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine
PubChem CID10910879
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name(Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine
SMILESC/C=C\C[C@H](N[C@@H](C)COC)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-7-8-9-12(13(3,4)5)14-11(2)10-15-6/h7-8,11-12,14H,9-10H2,1-6H3/b8-7-/t11-,12-/m0/s1
InChIKeyIKIZKZWJWVQBGS-XPOJSHTGSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine?
The IUPAC name of (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine (CID 10910879) is (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine.
What is the SMILES notation for (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine?
The canonical SMILES for (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine is C/C=C\C[C@H](N[C@@H](C)COC)C(C)(C)C.
What is the InChIKey of (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine?
The InChIKey is IKIZKZWJWVQBGS-XPOJSHTGSA-N. The full InChI is InChI=1S/C13H27NO/c1-7-8-9-12(13(3,4)5)14-11(2)10-15-6/h7-8,11-12,14H,9-10H2,1-6H3/b8-7-/t11-,12-/m0/s1.
What are the key properties of (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine?
(Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine has a molecular weight of 213.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-N-[(2S)-1-methoxypropan-2-yl]-2,2-dimethylhept-5-en-3-amine is sourced from PubChem (CID 10910879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).