trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine

C14H27N3 — CID 70310438

IUPACtrans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine
SMILESC=CCN[C@H]1CCCC[C@@H]1NC1CCNCC1
InChIInChI=1S/C14H27N3/c1-2-9-16-13-5-3-4-6-14(13)17-12-7-10-15-11-8-12/h2,12-17H,1,3-11H2/t13-,14-/m0/s1
InChIKeyFEUKPDCZRIHCGP-KBPBESRZSA-N
MW237.39 g/mol
LogP1.41
Rot. Bonds5

About trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine

trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine (PubChem CID 70310438) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine
PubChem CID70310438
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Nametrans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine
SMILESC=CCN[C@H]1CCCC[C@@H]1NC1CCNCC1
InChIInChI=1S/C14H27N3/c1-2-9-16-13-5-3-4-6-14(13)17-12-7-10-15-11-8-12/h2,12-17H,1,3-11H2/t13-,14-/m0/s1
InChIKeyFEUKPDCZRIHCGP-KBPBESRZSA-N
XLogP1.41
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine (CID 70310438) is trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine is C=CCN[C@H]1CCCC[C@@H]1NC1CCNCC1.
What is the InChIKey of trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine?
The InChIKey is FEUKPDCZRIHCGP-KBPBESRZSA-N. The full InChI is InChI=1S/C14H27N3/c1-2-9-16-13-5-3-4-6-14(13)17-12-7-10-15-11-8-12/h2,12-17H,1,3-11H2/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine?
trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine has a molecular weight of 237.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-piperidin-4-yl-1-N-prop-2-enylcyclohexane-1,2-diamine is sourced from PubChem (CID 70310438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).