(2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine

C11H22N2 — CID 172998789

IUPAC(2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine
SMILESC=C[C@H](C)[C@@H](C)NCN=CCCC
InChIInChI=1S/C11H22N2/c1-5-7-8-12-9-13-11(4)10(3)6-2/h6,8,10-11,13H,2,5,7,9H2,1,3-4H3/t10-,11+/m0/s1
InChIKeyCFIMIKFVWGPMOF-WDEREUQCSA-N
MW182.31 g/mol
LogP2.62
Rot. Bonds7

About (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine

(2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine (PubChem CID 172998789) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine
PubChem CID172998789
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name(2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine
SMILESC=C[C@H](C)[C@@H](C)NCN=CCCC
InChIInChI=1S/C11H22N2/c1-5-7-8-12-9-13-11(4)10(3)6-2/h6,8,10-11,13H,2,5,7,9H2,1,3-4H3/t10-,11+/m0/s1
InChIKeyCFIMIKFVWGPMOF-WDEREUQCSA-N
XLogP2.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine?
The IUPAC name of (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine (CID 172998789) is (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine.
What is the SMILES notation for (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine?
The canonical SMILES for (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine is C=C[C@H](C)[C@@H](C)NCN=CCCC.
What is the InChIKey of (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine?
The InChIKey is CFIMIKFVWGPMOF-WDEREUQCSA-N. The full InChI is InChI=1S/C11H22N2/c1-5-7-8-12-9-13-11(4)10(3)6-2/h6,8,10-11,13H,2,5,7,9H2,1,3-4H3/t10-,11+/m0/s1.
What are the key properties of (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine?
(2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine has a molecular weight of 182.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(butylideneamino)methyl]-3-methylpent-4-en-2-amine is sourced from PubChem (CID 172998789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).