acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane

C28H51N — CID 142174123

IUPACacetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane
SMILESC#C.CCCCC.CCCCNC[C@@H](CCC(CCC)CCC)c1ccccc1
InChIInChI=1S/C21H37N.C5H12.C2H2/c1-4-7-17-22-18-21(20-13-9-8-10-14-20)16-15-19(11-5-2)12-6-3;1-3-5-4-2;1-2/h8-10,13-14,19,21-22H,4-7,11-12,15-18H2,1-3H3;3-5H2,1-2H3;1-2H/t21-;;/m1../s1
InChIKeyRQIHUORGMCNNKN-GHVWMZMZSA-N
MW401.72 g/mol
LogP8.60
Rot. Bonds15

About acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane

acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane (PubChem CID 142174123) has the molecular formula C28H51N and a molecular weight of 401.72 g/mol. Its IUPAC name is acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane.

Molecular Properties

Compound Nameacetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane
PubChem CID142174123
Molecular FormulaC28H51N
Molecular Weight401.72 g/mol
Exact Mass401.40
IUPAC Nameacetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane
SMILESC#C.CCCCC.CCCCNC[C@@H](CCC(CCC)CCC)c1ccccc1
InChIInChI=1S/C21H37N.C5H12.C2H2/c1-4-7-17-22-18-21(20-13-9-8-10-14-20)16-15-19(11-5-2)12-6-3;1-3-5-4-2;1-2/h8-10,13-14,19,21-22H,4-7,11-12,15-18H2,1-3H3;3-5H2,1-2H3;1-2H/t21-;;/m1../s1
InChIKeyRQIHUORGMCNNKN-GHVWMZMZSA-N
XLogP8.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine
CID 142174124
2-phenyl-N-propylnonan-1-amine
CID 65429485
2-(2-phenylnonylamino)ethanol
CID 142077190
N-(2-methoxyethyl)-2-phenylpentan-1-amine
CID 65431371
N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
2-phenyl-N-propyloct-6-yn-1-amine
CID 113456169
2-phenyl-N-propyl-5-propylsulfonylpentan-1-amine
CID 106735539
2-phenyl-N-(2-undecoxyethyl)hexan-1-amine
CID 22091448
4-methyl-2-phenyl-N-propylheptan-1-amine
CID 65430595
2-phenyl-N-propyl-5-thiophen-2-ylpentan-1-amine
CID 81024076
[(2S)-2-phenylhexyl]hydrazine
CID 124537728
5-ethylsulfonyl-N-(2-methoxyethyl)-2-phenylpentan-1-amine
CID 65430810

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane?
The IUPAC name of acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane (CID 142174123) is acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane.
What is the SMILES notation for acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane?
The canonical SMILES for acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane is C#C.CCCCC.CCCCNC[C@@H](CCC(CCC)CCC)c1ccccc1.
What is the InChIKey of acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane?
The InChIKey is RQIHUORGMCNNKN-GHVWMZMZSA-N. The full InChI is InChI=1S/C21H37N.C5H12.C2H2/c1-4-7-17-22-18-21(20-13-9-8-10-14-20)16-15-19(11-5-2)12-6-3;1-3-5-4-2;1-2/h8-10,13-14,19,21-22H,4-7,11-12,15-18H2,1-3H3;3-5H2,1-2H3;1-2H/t21-;;/m1../s1.
What are the key properties of acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane?
acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane has a molecular weight of 401.72 g/mol, XLogP of 8.60, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-N-butyl-2-phenyl-5-propyloctan-1-amine;pentane is sourced from PubChem (CID 142174123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).