3-ethyl-3-phenylheptadecan-4-amine;hydrochloride

C25H46ClN — CID 173450724

IUPAC3-ethyl-3-phenylheptadecan-4-amine;hydrochloride
SMILESCCCCCCCCCCCCCC(N)C(CC)(CC)c1ccccc1.Cl
InChIInChI=1S/C25H45N.ClH/c1-4-7-8-9-10-11-12-13-14-15-19-22-24(26)25(5-2,6-3)23-20-17-16-18-21-23;/h16-18,20-21,24H,4-15,19,22,26H2,1-3H3;1H
InChIKeyHNXVTNRGEDHWAV-UHFFFAOYSA-N
MW396.10 g/mol
LogP8.19
Rot. Bonds16

About 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride

3-ethyl-3-phenylheptadecan-4-amine;hydrochloride (PubChem CID 173450724) has the molecular formula C25H46ClN and a molecular weight of 396.10 g/mol. Its IUPAC name is 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride.

Molecular Properties

Compound Name3-ethyl-3-phenylheptadecan-4-amine;hydrochloride
PubChem CID173450724
Molecular FormulaC25H46ClN
Molecular Weight396.10 g/mol
Exact Mass395.33
IUPAC Name3-ethyl-3-phenylheptadecan-4-amine;hydrochloride
SMILESCCCCCCCCCCCCCC(N)C(CC)(CC)c1ccccc1.Cl
InChIInChI=1S/C25H45N.ClH/c1-4-7-8-9-10-11-12-13-14-15-19-22-24(26)25(5-2,6-3)23-20-17-16-18-21-23;/h16-18,20-21,24H,4-15,19,22,26H2,1-3H3;1H
InChIKeyHNXVTNRGEDHWAV-UHFFFAOYSA-N
XLogP8.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.10
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3-phenyltricosan-4-amine
CID 21316172
3,3-diphenylhenicosan-4-amine;hydrochloride
CID 173426885
2,2-diphenyloctadecan-3-amine;hydrochloride
CID 173427037
2-methyl-2-phenylnonan-3-amine
CID 63420123
5-ethyl-1,1,1-trifluoro-5-phenylheptan-4-amine
CID 64564957
1-ethoxy-4-ethyl-4-phenylhexan-3-amine
CID 114992855
1,1,1-triphenylhexan-2-amine
CID 164823082
(2S)-3-ethyl-3-phenylpentan-2-amine
CID 64712581
1,1,2-triphenyltetradecan-1-amine
CID 87776795
(3-ethyl-3-phenyloctan-4-yl)azanium hydroxide
CID 21316151
1,1,2-triphenylhexadecylphosphane;hydrochloride
CID 118389380
chloromethane;1-phenyltridecan-1-amine
CID 175245788

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride?
The IUPAC name of 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride (CID 173450724) is 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride.
What is the SMILES notation for 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride?
The canonical SMILES for 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride is CCCCCCCCCCCCCC(N)C(CC)(CC)c1ccccc1.Cl.
What is the InChIKey of 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride?
The InChIKey is HNXVTNRGEDHWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N.ClH/c1-4-7-8-9-10-11-12-13-14-15-19-22-24(26)25(5-2,6-3)23-20-17-16-18-21-23;/h16-18,20-21,24H,4-15,19,22,26H2,1-3H3;1H.
What are the key properties of 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride?
3-ethyl-3-phenylheptadecan-4-amine;hydrochloride has a molecular weight of 396.10 g/mol, XLogP of 8.19, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-phenylheptadecan-4-amine;hydrochloride is sourced from PubChem (CID 173450724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).