N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine

C23H34N2 — CID 101387383

IUPACN,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
SMILESC[C@@H](NCCCCCCCN[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H34N2/c1-20(22-14-8-6-9-15-22)24-18-12-4-3-5-13-19-25-21(2)23-16-10-7-11-17-23/h6-11,14-17,20-21,24-25H,3-5,12-13,18-19H2,1-2H3/t20-,21-/m1/s1
InChIKeyKNQULSLUJDVDIR-NHCUHLMSSA-N
MW338.54 g/mol
LogP5.64
Rot. Bonds12

About N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine

N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine (PubChem CID 101387383) has the molecular formula C23H34N2 and a molecular weight of 338.54 g/mol. Its IUPAC name is N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
PubChem CID101387383
Molecular FormulaC23H34N2
Molecular Weight338.54 g/mol
Exact Mass338.27
IUPAC NameN,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
SMILESC[C@@H](NCCCCCCCN[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H34N2/c1-20(22-14-8-6-9-15-22)24-18-12-4-3-5-13-19-25-21(2)23-16-10-7-11-17-23/h6-11,14-17,20-21,24-25H,3-5,12-13,18-19H2,1-2H3/t20-,21-/m1/s1
InChIKeyKNQULSLUJDVDIR-NHCUHLMSSA-N
XLogP5.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
3,3-diphenyl-N-(1-phenylethyl)propan-1-amine
CID 69294873
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
(1S)-N-(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 12513031
2-methyl-4-[[(1S)-1-phenylethyl]amino]butan-2-ol
CID 10889092
4,4-dimethoxy-N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387384
ethane;[[(1R)-1-phenylethyl]amino]methanol
CID 157126803
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine?
The IUPAC name of N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine (CID 101387383) is N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine?
The canonical SMILES for N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine is C[C@@H](NCCCCCCCN[C@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine?
The InChIKey is KNQULSLUJDVDIR-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H34N2/c1-20(22-14-8-6-9-15-22)24-18-12-4-3-5-13-19-25-21(2)23-16-10-7-11-17-23/h6-11,14-17,20-21,24-25H,3-5,12-13,18-19H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine?
N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine has a molecular weight of 338.54 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine is sourced from PubChem (CID 101387383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).