1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)

C27H39N3 — CID 166625415

IUPAC1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)
SMILESCC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1
InChIInChI=1S/3C9H13N/c3*1-8(10)7-9-5-3-2-4-6-9/h3*2-6,8H,7,10H2,1H3/t2*8-;/m00./s1
InChIKeyDUKHFSGXIHAISL-QXGOIDDHSA-N
MW405.63 g/mol
LogP4.73
Rot. Bonds6

About 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)

1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine) (PubChem CID 166625415) has the molecular formula C27H39N3 and a molecular weight of 405.63 g/mol. Its IUPAC name is 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine).

Molecular Properties

Compound Name1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)
PubChem CID166625415
Molecular FormulaC27H39N3
Molecular Weight405.63 g/mol
Exact Mass405.31
IUPAC Name1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)
SMILESCC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1
InChIInChI=1S/3C9H13N/c3*1-8(10)7-9-5-3-2-4-6-9/h3*2-6,8H,7,10H2,1H3/t2*8-;/m00./s1
InChIKeyDUKHFSGXIHAISL-QXGOIDDHSA-N
XLogP4.73
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)?
The IUPAC name of 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine) (CID 166625415) is 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine).
What is the SMILES notation for 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)?
The canonical SMILES for 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine) is CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.
What is the InChIKey of 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)?
The InChIKey is DUKHFSGXIHAISL-QXGOIDDHSA-N. The full InChI is InChI=1S/3C9H13N/c3*1-8(10)7-9-5-3-2-4-6-9/h3*2-6,8H,7,10H2,1H3/t2*8-;/m00./s1.
What are the key properties of 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine)?
1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine) has a molecular weight of 405.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine) is sourced from PubChem (CID 166625415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).