(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine

C12H21N3 — CID 97229982

IUPAC(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine
SMILESC=CCC[C@H](CC)NCc1ccnn1C
InChIInChI=1S/C12H21N3/c1-4-6-7-11(5-2)13-10-12-8-9-14-15(12)3/h4,8-9,11,13H,1,5-7,10H2,2-3H3/t11-/m0/s1
InChIKeyKXLYCYKGWIRJAM-NSHDSACASA-N
MW207.32 g/mol
LogP2.25
Rot. Bonds7

About (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine

(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine (PubChem CID 97229982) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine
PubChem CID97229982
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine
SMILESC=CCC[C@H](CC)NCc1ccnn1C
InChIInChI=1S/C12H21N3/c1-4-6-7-11(5-2)13-10-12-8-9-14-15(12)3/h4,8-9,11,13H,1,5-7,10H2,2-3H3/t11-/m0/s1
InChIKeyKXLYCYKGWIRJAM-NSHDSACASA-N
XLogP2.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpyrazol-3-yl)ethyl]heptan-3-amine
CID 104695096
1-(4-methylphenyl)-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 43714916
1-cyclopropyl-N-[(2-methylpyrazol-3-yl)methyl]butan-1-amine
CID 115769814
1-N,1-N,3-trimethyl-2-N-[(2-methylpyrazol-3-yl)methyl]butane-1,2-diamine
CID 61476932
5-methoxy-4-N-[(2-methylpyrazol-3-yl)methyl]pentane-1,4-diamine
CID 103389928
N-[(2-methylpyrazol-3-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115671266
N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpropan-2-amine
CID 63011246
2-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 61499577
(2R)-2-[(2-propylpyrazol-3-yl)methylamino]butan-1-ol
CID 104939501
1-(2-ethylpyrazol-3-yl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 19625601
1-(2-methylpyrazol-3-yl)-N-propylhex-5-en-1-amine
CID 105153281
3-methyl-N-[(2-methylpyrazol-3-yl)methyl]butan-1-amine
CID 43435289

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine?
The IUPAC name of (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine (CID 97229982) is (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine.
What is the SMILES notation for (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine?
The canonical SMILES for (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine is C=CCC[C@H](CC)NCc1ccnn1C.
What is the InChIKey of (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine?
The InChIKey is KXLYCYKGWIRJAM-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3/c1-4-6-7-11(5-2)13-10-12-8-9-14-15(12)3/h4,8-9,11,13H,1,5-7,10H2,2-3H3/t11-/m0/s1.
What are the key properties of (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine?
(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine has a molecular weight of 207.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine is sourced from PubChem (CID 97229982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).