ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine

C17H39N3 — CID 177134730

IUPACethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine
SMILESCC.CC[C@@H](C)CC[C@H](C)NCCNC[C@H]1CCNC1
InChIInChI=1S/C15H33N3.C2H6/c1-4-13(2)5-6-14(3)18-10-9-17-12-15-7-8-16-11-15;1-2/h13-18H,4-12H2,1-3H3;1-2H3/t13-,14+,15+;/m1./s1
InChIKeyFHZXIHPTMCEWOT-DSMRVHDJSA-N
MW285.52 g/mol
LogP3.02
Rot. Bonds10

About ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine

ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine (PubChem CID 177134730) has the molecular formula C17H39N3 and a molecular weight of 285.52 g/mol. Its IUPAC name is ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound Nameethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine
PubChem CID177134730
Molecular FormulaC17H39N3
Molecular Weight285.52 g/mol
Exact Mass285.31
IUPAC Nameethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine
SMILESCC.CC[C@@H](C)CC[C@H](C)NCCNC[C@H]1CCNC1
InChIInChI=1S/C15H33N3.C2H6/c1-4-13(2)5-6-14(3)18-10-9-17-12-15-7-8-16-11-15;1-2/h13-18H,4-12H2,1-3H3;1-2H3/t13-,14+,15+;/m1./s1
InChIKeyFHZXIHPTMCEWOT-DSMRVHDJSA-N
XLogP3.02
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(pyrrolidin-3-ylmethyl)pentan-2-amine
CID 107886815
N-(pyrrolidin-3-ylmethyl)propan-1-amine
CID 13491799
5-methyl-N-(pyrrolidin-3-ylmethyl)hexan-1-amine
CID 115325962
N-(pyrrolidin-3-ylmethyl)hexan-2-amine
CID 63006351
(2S)-2-[[(3S)-pyrrolidin-3-yl]methylamino]propan-1-ol;sulfane
CID 160904644
N-[[(3S)-pyrrolidin-3-yl]methyl]ethanamine;sulfane
CID 159305562
2-methoxy-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 63006353
N-(piperidin-3-ylmethyl)pentan-2-amine
CID 80553041
5-methyl-N-(piperidin-3-ylmethyl)hexan-2-amine
CID 80553387
N-ethyl-N'-(piperidin-4-ylmethyl)ethane-1,2-diamine
CID 83962890
2-[4-(2-methylpropyl)phenyl]-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208978
7-methyl-N-(piperidin-3-ylmethyl)octan-1-amine
CID 80553700

Frequently Asked Questions

What is the IUPAC name of ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine?
The IUPAC name of ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine (CID 177134730) is ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine is CC.CC[C@@H](C)CC[C@H](C)NCCNC[C@H]1CCNC1.
What is the InChIKey of ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine?
The InChIKey is FHZXIHPTMCEWOT-DSMRVHDJSA-N. The full InChI is InChI=1S/C15H33N3.C2H6/c1-4-13(2)5-6-14(3)18-10-9-17-12-15-7-8-16-11-15;1-2/h13-18H,4-12H2,1-3H3;1-2H3/t13-,14+,15+;/m1./s1.
What are the key properties of ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine?
ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 285.52 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(2S,5R)-5-methylheptan-2-yl]-N-[[(3S)-pyrrolidin-3-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 177134730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).